ID: ALA2430508

Max Phase: Preclinical

Molecular Formula: C27H24N4O3S

Molecular Weight: 484.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1

Standard InChI:  InChI=1S/C27H24N4O3S/c32-35(33,28-17-16-21-6-2-1-3-7-21)27-14-11-25(12-15-27)31-19-24(29-30-31)20-34-26-13-10-22-8-4-5-9-23(22)18-26/h1-15,18-19,28H,16-17,20H2

Standard InChI Key:  VHJHPNDJOACRFO-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: 484.58

Molecular Weight (Monoisotopic): 484.1569

AlogP: 4.52

#Rotatable Bonds: 9

Polar Surface Area: 86.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.61

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