ID: ALA474926

Max Phase: Preclinical

Molecular Formula: C24H27NO6S2

Molecular Weight: 489.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C24H27NO6S2/c1-4-19-11-12-21(32(26,27)20-8-6-5-7-9-20)17-24(19)33(28,29)25-15-14-18-10-13-22(30-2)23(16-18)31-3/h5-13,16-17,25H,4,14-15H2,1-3H3

Standard InChI Key:  IKXOJNAQUMCNNJ-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: 489.62

Molecular Weight (Monoisotopic): 489.1280

AlogP: 3.62

#Rotatable Bonds: 10

Polar Surface Area: 98.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.88

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.13

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