成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart Sign in  
Chemical Structure| 611-09-6 Chemical Structure| 611-09-6
Chemical Structure| 611-09-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 611-09-6

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support Online Technical Q&A
Product Citations

Product Citations

Prinsloo, Izak F. ; Petzer, Jacobus P. ; Cloete, Theunis T. , et al.

DOI: PubMed ID:

Abstract: The small mol., isatin, is a well-known reversible inhibitor of the monoamine oxidase (MAO) enzymes with IC50 values of 12.3 and 4.86μM for MAO-A and MAO-B, resp. While the interaction of isatin with MAO-B has been characterized, only a few studies have explored structure-activity relationships (SARs) of MAO inhibition by isatin analogs. The current study therefore evaluated a series of 14 isatin analogs as in vitro inhibitors of human MAO-A and MAO-B. The results indicated good potency MAO inhibition for some isatin analogs with five compounds exhibiting IC50 < 1μM. 4-Chloroisatin (1b) and 5-bromoisatin (1f) were the most potent inhibitors with IC50 values of 0.812 and 0.125μM for MAO-A and MAO-B, resp. These compounds were also found to be competitive inhibitors of MAO-A and MAO-B with Ki values of 0.311 and 0.033μM, resp. Among the SARs, it was interesting to note that C5-substitution was particularly beneficial for MAO-B inhibition. MAO inhibitors are established drugs for the treatment of neuropsychiatric and neurodegenerative disorders, while potential new roles in prostate cancer and cardiovascular disease are being investigated.

Keywords: competitive ; inhibition ; isatin ; monoamine oxidase ; structure-activity relationship

Alternative Products

Product Details of [ 611-09-6 ]

CAS No. :611-09-6
Formula : C8H4N2O4
M.W : 192.13
SMILES Code : O=C1NC2=C(C=C([N+]([O-])=O)C=C2)C1=O
MDL No. :MFCD00005720
InChI Key :UNMYHYODJHKLOC-UHFFFAOYSA-N
Pubchem ID :4669250

Safety of [ 611-09-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Calculated chemistry of [ 611-09-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 50.98
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

91.99 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.24
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.47
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.16
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.85
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.66
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.13

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.58
Solubility 5.07 mg/ml ; 0.0264 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.97
Solubility 2.06 mg/ml ; 0.0107 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.16
Solubility 1.32 mg/ml ; 0.00689 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.14 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

3.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.82

Application In Synthesis [ 611-09-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 611-09-6 ]

[ 611-09-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 611-09-6 ]
  • [ 30065-27-1 ]
  • 2-(1H-benzimidazol-2-ylthio)-N-(5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide [ No CAS ]
  • 2
  • [ 611-09-6 ]
  • [ 78155-76-7 ]
  • 3
  • [ 54030-56-7 ]
  • [ 611-09-6 ]
  • [ 1043252-28-3 ]
  • 5
  • [ 611-09-6 ]
  • [ 504-02-9 ]
  • [ 1194-22-5 ]
  • [ 1246222-52-5 ]
  • 6
  • [ 611-09-6 ]
  • [ 126-81-8 ]
  • [ 1194-22-5 ]
  • [ 1246222-45-6 ]
  • 7
  • [ 20197-92-6 ]
  • [ 611-09-6 ]
  • [ 907967-19-5 ]
  • 8
  • [ 611-09-6 ]
  • [ 1194-22-5 ]
  • [ 105-34-0 ]
  • methyl 7'-amino-4'-hydroxy-2'-methyl-5-nitro-2-oxospiro[indoline-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate [ No CAS ]
  • 9
  • [ 611-09-6 ]
  • [ 145091-87-8 ]
  • [ 109-77-3 ]
  • C16H12N6O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With 2-amino-2-hydroxymethyl-1,3-propanediol; In ethanol; at 20℃; for 4h; General procedure: To a well-stirred solution of isatin and malononitrile(1 mmol each) in ethanol (95%, 4 mL) was added dimedone,4-hydroxycoumarin, 4-hydroxy-N-methylquinolin-2-one,or 2-methyl-pyrazol-2-one [generated in situ from ethylacetoacetate and hydrazine hydrate, 1 mmol each]. To thissolution was added THAM (30 mol %) and stirring wascontinued at ambient temperature. Upon completion of thereaction (TLC), water (5 mL) was added and stirring wascontinued for 10 min more. Resultant solid product wasfiltered, washed repeatedly with water, and dried. The dried solid was washed thrice with hexaneechloroformmixture (1:1, v/v) and dried again. Resultant product didnot require any further purification.
  • 10
  • [ 611-09-6 ]
  • [ 20876-36-2 ]
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 611-09-6 ]

Amides

Chemical Structure| 112656-95-8

A102459 [112656-95-8]

7-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 20870-79-5

A124868 [20870-79-5]

5-Nitroindolin-2-one

Similarity: 0.86

Chemical Structure| 91-56-5

A117648 [91-56-5]

2,3-Indolinedione

Similarity: 0.83

Chemical Structure| 150560-58-0

A499656 [150560-58-0]

5-Isopropylindoline-2,3-dione

Similarity: 0.82

Chemical Structure| 25369-31-7

A163699 [25369-31-7]

7-Nitroindolin-2-one

Similarity: 0.81

Ketones

Chemical Structure| 112656-95-8

A102459 [112656-95-8]

7-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 91-56-5

A117648 [91-56-5]

2,3-Indolinedione

Similarity: 0.83

Chemical Structure| 150560-58-0

A499656 [150560-58-0]

5-Isopropylindoline-2,3-dione

Similarity: 0.82

Chemical Structure| 39603-24-2

A204326 [39603-24-2]

5,7-Dimethylindoline-2,3-dione

Similarity: 0.81

Chemical Structure| 2058-74-4

A321065 [2058-74-4]

1-Methylindoline-2,3-dione

Similarity: 0.80

Nitroes

Chemical Structure| 112656-95-8

A102459 [112656-95-8]

7-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 20870-79-5

A124868 [20870-79-5]

5-Nitroindolin-2-one

Similarity: 0.86

Chemical Structure| 25369-31-7

A163699 [25369-31-7]

7-Nitroindolin-2-one

Similarity: 0.81

Chemical Structure| 22246-16-8

A324714 [22246-16-8]

6-Nitro-3,4-dihydroquinolin-2(1H)-one

Similarity: 0.81

Chemical Structure| 6625-96-3

A155073 [6625-96-3]

5-Nitro-1H-indole-3-carbaldehyde

Similarity: 0.76

Related Parent Nucleus of
[ 611-09-6 ]

Indolines

Chemical Structure| 112656-95-8

A102459 [112656-95-8]

7-Nitroindoline-2,3-dione

Similarity: 0.95

Chemical Structure| 20870-79-5

A124868 [20870-79-5]

5-Nitroindolin-2-one

Similarity: 0.86

Chemical Structure| 91-56-5

A117648 [91-56-5]

2,3-Indolinedione

Similarity: 0.83

Chemical Structure| 150560-58-0

A499656 [150560-58-0]

5-Isopropylindoline-2,3-dione

Similarity: 0.82

Chemical Structure| 25369-31-7

A163699 [25369-31-7]

7-Nitroindolin-2-one

Similarity: 0.81