ID: ALA3809230

Max Phase: Preclinical

Molecular Formula: C29H20ClN3O3

Molecular Weight: 493.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C29H20ClN3O3/c30-20-11-9-19-10-13-21(31-26(19)17-20)12-8-18-4-3-5-22(16-18)32-27(34)15-14-24-23-6-1-2-7-25(23)33-28(24)29(35)36/h1-17,33H,(H,32,34)(H,35,36)/b12-8+,15-14+

Standard InChI Key:  IDMBBLNHFYTANN-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: 493.95

Molecular Weight (Monoisotopic): 493.1193

AlogP: 6.89

#Rotatable Bonds: 6

Polar Surface Area: 95.08

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa: 3.01

CX LogP: 6.11

CX LogD: 3.23

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.88

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