ID: ALA2430503

Max Phase: Preclinical

Molecular Formula: C14H14N4O2S

Molecular Weight: 302.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C14H14N4O2S/c15-18-17-13-6-8-14(9-7-13)21(19,20)16-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2

Standard InChI Key:  JBDAZSBZQDJHCS-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: 302.36

Molecular Weight (Monoisotopic): 302.0837

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 94.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -1.18

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]

Source

Source(1):

• Scientific Literature