ID: ALA2430510

Max Phase: Preclinical

Molecular Formula: C24H22N4O4S

Molecular Weight: 462.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C24H22N4O4S/c29-17-20-6-10-23(11-7-20)32-18-21-16-28(27-26-21)22-8-12-24(13-9-22)33(30,31)25-15-14-19-4-2-1-3-5-19/h1-13,16-17,25H,14-15,18H2

Standard InChI Key:  BQUDWYIZVPCXGH-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: 462.53

Molecular Weight (Monoisotopic): 462.1362

AlogP: 3.18

#Rotatable Bonds: 10

Polar Surface Area: 103.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.58

References

1. Pingaew R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V.  (2013)  Synthesis and cytotoxicity of novel 4-(4-(substituted)-1H-1,2,3-triazol-1-yl)-N-phenethylbenzenesulfonamides,  [10.1007/s00044-013-0777-z]

2. Pingaew R, Prachayasittikul V, Mandi P, Nantasenamat C, Prachayasittikul S, Ruchirawat S, Prachayasittikul V..  (2015)  Synthesis and molecular docking of 1,2,3-triazole-based sulfonamides as aromatase inhibitors.,  23  (13): [PMID:25934226] [10.1016/j.bmc.2015.04.036]

Source

Source(1):

• Scientific Literature