ID: ALA3808613

Max Phase: Preclinical

Molecular Formula: C30H22ClN3O4

Molecular Weight: 523.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c2c1

Standard InChI:  InChI=1S/C30H22ClN3O4/c1-38-23-11-13-26-25(17-23)24(29(34-26)30(36)37)12-14-28(35)33-22-4-2-3-18(15-22)5-9-21-10-7-19-6-8-20(31)16-27(19)32-21/h2-17,34H,1H3,(H,33,35)(H,36,37)/b9-5+,14-12+

Standard InChI Key:  NJVMCVNHNUOPCA-BNCZNCEZSA-N

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

Properties

Molecular Weight: 523.98

Molecular Weight (Monoisotopic): 523.1299

AlogP: 6.90

#Rotatable Bonds: 7

Polar Surface Area: 104.31

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa: 3.01

CX LogP: 5.96

CX LogD: 3.08

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.83

References

1. Chen H, Yang H, Wang Z, Xie X, Nan F..  (2016)  Discovery of 3-Substituted 1H-Indole-2-carboxylic Acid Derivatives as a Novel Class of CysLT1 Selective Antagonists.,  7  (3): [PMID:26985325] [10.1021/acsmedchemlett.5b00482]

Source

Source(1):

• Scientific Literature