ID: ALA2430499

Max Phase: Preclinical

Molecular Formula: C24H24N4O4S

Molecular Weight: 464.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1OC

Standard InChI:  InChI=1S/C24H24N4O4S/c1-31-23-13-8-18(16-24(23)32-2)14-15-25-33(29,30)21-11-9-20(10-12-21)28-17-22(26-27-28)19-6-4-3-5-7-19/h3-13,16-17,25H,14-15H2,1-2H3

Standard InChI Key:  RSOKIRQMDPRBDI-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: 464.55

Molecular Weight (Monoisotopic): 464.1518

AlogP: 3.47

#Rotatable Bonds: 9

Polar Surface Area: 95.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.52

CX Basic pKa:

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.50

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