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[ CAS No. 1127-59-9 ] {[proInfo.proName]}

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Chemical Structure| 1127-59-9
Chemical Structure| 1127-59-9
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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

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Product Details of [ 1127-59-9 ]

CAS No. :1127-59-9 MDL No. :MFCD00022797
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UEHZKEABUOAZSH-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :14313
Synonyms :

Calculated chemistry of [ 1127-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.12
TPSA : 46.17 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.77 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 2.83 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.113 mg/ml ; 0.000701 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1127-59-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1127-59-9 ]

* 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 [ 1127-59-9 ]

[ 1127-59-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1127-59-9 ]
  • [ 77395-10-9 ]
YieldReaction ConditionsOperation in experiment
77% With bromine; In chloroform; at 20 - 80℃; for 24.25h; Step 3: 5-bromo-7-methylindoline-2,3-dioneTo a stirred mixture of 7-methylindoline-2,3-dione (7 g, 0.043 mol) in chloroform (700 mL) was added a solution of bromine (2.8 mL, 0.053 mol) in chloroform (100 mL) dropwise over 15 min at room temperature. The reaction mixture was heated at 80C for 24 h and then cooled to 0C, which resulted in precipitation of the product as a red solid. The solid was collected by suction filtration and dried under vacuum to afford the title compound (8 g, 77%).XH NMR (400 MHz, DMSO-d6) : δ 11.20 (s, 1H), 7.64 (d, J = 1.2 Hz, 1H), 7.42 (d, J = 7.2 Hz, 1H), 2.18 (s, 3H); ESI-MS: Calculated mass: 238.96; Observed mass: 238.30 [M-H]".
  • 2
  • [ 1127-59-9 ]
  • [ 66176-17-8 ]
  • 3
  • [ 1127-59-9 ]
  • [ 57772-50-6 ]
  • 4
  • [ 1127-59-9 ]
  • [ 1885-32-1 ]
YieldReaction ConditionsOperation in experiment
68% With ammonium hydroxide; dihydrogen peroxide; In dimethyl sulfoxide; at 20 - 30℃; for 4h;Sealed tube; General procedure: A sealed tube was charged with isatin 1 (1a 147 mg, 1.0 mmol), ammonia hydrate 2 (25%, 421 mg, 3.0 mmol) and H2O2 (30%, 227 mg, 2.0 mmol) at room temperature, and then solvent DMSO (4 mL) was added. The resulting mixture was stirred at 30 C in a sealed vessel under air after 4 h, then added 50 mL water to the mixture, extracted with CH3COOC2H5 3 times (3 x 50 mL). The extract was washed with 30% NaCl solution (V/V), dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (Petroleum ether/Ethyl acetate = 3:1) to yield the desired product 3a as a yellow solid (89% yield).
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