ID: ALA2315055

Max Phase: Preclinical

Molecular Formula: C26H18Cl3FN2O4S

Molecular Weight: 579.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1

Standard InChI:  InChI=1S/C26H18Cl3FN2O4S/c27-18-6-9-22(10-7-18)37(34,35)32-26(33)24-3-1-2-21(31-24)13-17-12-19(28)8-11-25(17)36-15-16-4-5-20(29)14-23(16)30/h1-12,14H,13,15H2,(H,32,33)

Standard InChI Key:  LQPMZZIIOKLZQG-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: 579.86

Molecular Weight (Monoisotopic): 578.0037

AlogP: 6.47

#Rotatable Bonds: 8

Polar Surface Area: 85.36

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.93

CX Basic pKa: 1.37

CX LogP: 7.08

CX LogD: 6.14

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.41

References

1. Downey JD, Saleh SA, Bridges TM, Morrison RD, Daniels JS, Lindsley CW, Breyer RM..  (2013)  Development of an in vivo active, dual EP1 and EP3 selective antagonist based on a novel acyl sulfonamide bioisostere.,  23  (1): [PMID:23218714] [10.1016/j.bmcl.2012.11.046]

Source

Source(1):

• Scientific Literature