ID: ALA3810094

Max Phase: Preclinical

Molecular Formula: C19H13Cl2NO4

Molecular Weight: 390.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1ccccc1

Standard InChI:  InChI=1S/C19H13Cl2NO4/c20-12-8-14(21)17-13(18(19(24)25)22-15(17)9-12)6-7-16(23)26-10-11-4-2-1-3-5-11/h1-9,22H,10H2,(H,24,25)/b7-6+

Standard InChI Key:  FIRPVHUFZYAWHG-VOTSOKGWSA-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: 390.22

Molecular Weight (Monoisotopic): 389.0222

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 79.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 5.12

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.33

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