ID: ALA3808968

Max Phase: Preclinical

Molecular Formula: C29H18ClF2N3O3

Molecular Weight: 529.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1c(C(=O)O)[nH]c2cc(F)cc(F)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Standard InChI:  InChI=1S/C29H18ClF2N3O3/c30-18-7-5-17-6-9-20(33-24(17)13-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)14-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+

Standard InChI Key:  ZIRKQJSGWMYLAN-IBYINHFXSA-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: 529.93

Molecular Weight (Monoisotopic): 529.1005

AlogP: 7.17

#Rotatable Bonds: 6

Polar Surface Area: 95.08

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.74

CX Basic pKa: 3.02

CX LogP: 6.40

CX LogD: 3.53

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.09

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