ID: ALA2387692

Max Phase: Preclinical

Molecular Formula: C25H22N2O4S

Molecular Weight: 446.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C25H22N2O4S/c1-18-22(16-24(28)29)25(19-10-4-2-5-11-19)26-27(18)17-20-12-8-9-15-23(20)32(30,31)21-13-6-3-7-14-21/h2-15H,16-17H2,1H3,(H,28,29)

Standard InChI Key:  IMFBZKHCNXKKLP-UHFFFAOYSA-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: 446.53

Molecular Weight (Monoisotopic): 446.1300

AlogP: 4.37

#Rotatable Bonds: 7

Polar Surface Area: 89.26

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.66

CX Basic pKa: 2.28

CX LogP: 4.78

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.29

References

1. Andrés M, Bravo M, Buil MA, Calbet M, Castro J, Domènech T, Eichhorn P, Ferrer M, Gómez E, Lehner MD, Moreno I, Roberts RS, Sevilla S..  (2013)  2-(1H-Pyrazol-4-yl)acetic acids as CRTh2 antagonists.,  23  (11): [PMID:23601708] [10.1016/j.bmcl.2013.03.093]

2. Buil MA, Calbet M, Castillo M, Castro J, Esteve C, Ferrer M, Forns P, González J, López S, Roberts RS, Sevilla S, Vidal B, Vidal L, Vilaseca P..  (2016)  Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of sulphone-based CRTh2 antagonists.,  113  [PMID:26922232] [10.1016/j.ejmech.2016.02.023]

Source

Source(1):

• Scientific Literature