ID: ALA2430511

Max Phase: Preclinical

Molecular Formula: C23H21N5O5S

Molecular Weight: 479.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C23H21N5O5S/c29-28(30)21-6-10-22(11-7-21)33-17-19-16-27(26-25-19)20-8-12-23(13-9-20)34(31,32)24-15-14-18-4-2-1-3-5-18/h1-13,16,24H,14-15,17H2

Standard InChI Key:  JXAJMHIKIOGJBV-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: 479.52

Molecular Weight (Monoisotopic): 479.1263

AlogP: 3.28

#Rotatable Bonds: 10

Polar Surface Area: 129.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.95

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