ID: ALA473513

Max Phase: Preclinical

Molecular Formula: C22H23NO4S2

Molecular Weight: 429.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCc1ccccc1

Standard InChI:  InChI=1S/C22H23NO4S2/c1-18-14-15-21(28(24,25)20-12-6-3-7-13-20)17-22(18)29(26,27)23-16-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-15,17,23H,8,11,16H2,1H3

Standard InChI Key:  XVKUWJQFBCHHRX-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: 429.56

Molecular Weight (Monoisotopic): 429.1069

AlogP: 3.74

#Rotatable Bonds: 8

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: 9.91

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.43

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