ID: ALA2385125

Max Phase: Preclinical

Molecular Formula: C20H20N2O4S

Molecular Weight: 384.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(C)c1CC(=O)O

Standard InChI:  InChI=1S/C20H20N2O4S/c1-14-18(12-20(23)24)15(2)22(21-14)13-16-8-6-7-11-19(16)27(25,26)17-9-4-3-5-10-17/h3-11H,12-13H2,1-2H3,(H,23,24)

Standard InChI Key:  STAAABGFPYEVCS-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: 384.46

Molecular Weight (Monoisotopic): 384.1144

AlogP: 3.01

#Rotatable Bonds: 6

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: 3.60

CX Basic pKa: 2.93

CX LogP: 2.42

CX LogD: -0.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.66

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]

Source

Source(1):

• Scientific Literature