ID: ALA3810210

Max Phase: Preclinical

Molecular Formula: C30H22ClN3O4

Molecular Weight: 523.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c(/C=C/C(=O)Nc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)c(C(=O)O)[nH]c12

Standard InChI:  InChI=1S/C30H22ClN3O4/c1-38-26-7-3-6-23-24(29(30(36)37)34-28(23)26)14-15-27(35)33-22-5-2-4-18(16-22)8-12-21-13-10-19-9-11-20(31)17-25(19)32-21/h2-17,34H,1H3,(H,33,35)(H,36,37)/b12-8+,15-14+

Standard InChI Key:  BCDSYHCOCSCCQZ-CCQVQAEASA-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: 3.74

CX Basic pKa: 3.02

CX LogP: 5.96

CX LogD: 3.09

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.70

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