ID: ALA2430504

Max Phase: Preclinical

Molecular Formula: C16H18N4O4S

Molecular Weight: 362.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNS(=O)(=O)c2ccc(N=[N+]=[N-])cc2)cc1OC

Standard InChI:  InChI=1S/C16H18N4O4S/c1-23-15-8-3-12(11-16(15)24-2)9-10-18-25(21,22)14-6-4-13(5-7-14)19-20-17/h3-8,11,18H,9-10H2,1-2H3

Standard InChI Key:  OUUMCVSHLYCJIS-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: 362.41

Molecular Weight (Monoisotopic): 362.1049

AlogP: 3.17

#Rotatable Bonds: 8

Polar Surface Area: 113.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -0.89

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