(S)-2-(4-methoxyphenylsulfonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

ID: ALA2263357

Chembl Id: CHEMBL2263357

Cas Number: 1327156-14-8

PubChem CID: 76312290

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(N)=O)cc1

Standard InChI:  InChI=1S/C19H19N3O4S/c1-26-12-6-8-13(9-7-12)27(24,25)22-11-17-15(10-18(22)19(20)23)14-4-2-3-5-16(14)21-17/h2-9,18,21H,10-11H2,1H3,(H2,20,23)/t18-/m0/s1

Standard InChI Key:  KBVPHVCPUVDXOQ-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA2263357

   S007-1558 (S)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.45

Molecular Weight (Monoisotopic): 385.1096

AlogP: 1.78

#Rotatable Bonds: 4

Polar Surface Area: 105.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.89

References

1. Bhatta RS, Chhonker YS, Kumar D, Saxena AK, Jain GK.  (2011)  Bioanalytical method development and validation for simultaneous estimation of (R)- and (S)-isomers of S002-333: a potent novel anti-thrombotic agent using LCMS/MS,  20  (9): [10.1007/s00044-010-9422-2]

2. Bhunia SS, Misra A, Khan IA, Gaur S, Jain M, Singh S, Saxena A, Hohlfield T, Dikshit M, Saxena AK..  (2017)  Novel Glycoprotein VI Antagonists as Antithrombotics: Synthesis, Biological Evaluation, and Molecular Modeling Studies on 2,3-Disubstituted Tetrahydropyrido(3,4-b)indoles.,  60  (1): [PMID:27996269] [10.1021/acs.jmedchem.6b01360]

Source

Source(1):

• Scientific Literature