ID: ALA2430498

Max Phase: Preclinical

Molecular Formula: C26H22N4O5S

Molecular Weight: 502.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)c2ccccc2o1

Standard InChI:  InChI=1S/C26H22N4O5S/c31-26-16-25(23-8-4-5-9-24(23)35-26)34-18-20-17-30(29-28-20)21-10-12-22(13-11-21)36(32,33)27-15-14-19-6-2-1-3-7-19/h1-13,16-17,27H,14-15,18H2

Standard InChI Key:  QAXRFKYYZCGJHU-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: 502.55

Molecular Weight (Monoisotopic): 502.1311

AlogP: 3.47

#Rotatable Bonds: 9

Polar Surface Area: 116.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.33

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