ID: ALA462392

Max Phase: Preclinical

Molecular Formula: C20H19NO4S2

Molecular Weight: 401.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NCCc1ccccc1)c1cccc(S(=O)(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C20H19NO4S2/c22-26(23,18-10-5-2-6-11-18)19-12-7-13-20(16-19)27(24,25)21-15-14-17-8-3-1-4-9-17/h1-13,16,21H,14-15H2

Standard InChI Key:  BZEFTRFCLBDNAR-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: 401.51

Molecular Weight (Monoisotopic): 401.0756

AlogP: 3.04

#Rotatable Bonds: 7

Polar Surface Area: 80.31

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.24

References

1. Gopalsamy A, Shi M, Stauffer B, Bahat R, Billiard J, Ponce-de-Leon H, Seestaller-Wehr L, Fukayama S, Mangine A, Moran R, Krishnamurthy G, Bodine P..  (2008)  Identification of diarylsulfone sulfonamides as secreted frizzled related protein-1 (sFRP-1) inhibitors.,  51  (24): [PMID:19053830] [10.1021/jm801069w]

Source

Source(1):

• Scientific Literature