ID: ALA3360523

Max Phase: Preclinical

Molecular Formula: C16H14N4O5S

Molecular Weight: 374.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CONC(=O)c1ccc(CCSc2ccc([N+](=O)[O-])c3nonc23)cc1

Standard InChI:  InChI=1S/C16H14N4O5S/c1-24-19-16(21)11-4-2-10(3-5-11)8-9-26-13-7-6-12(20(22)23)14-15(13)18-25-17-14/h2-7H,8-9H2,1H3,(H,19,21)

Standard InChI Key:  FAWDULVZIAWLBN-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: 374.38

Molecular Weight (Monoisotopic): 374.0685

AlogP: 2.76

#Rotatable Bonds: 7

Polar Surface Area: 120.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.82

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -1.60

References

1. Rotili D, De Luca A, Tarantino D, Pezzola S, Forgione M, Morozzo Della Rocca B, Falconi M, Mai A, Caccuri AM..  (2015)  Synthesis and structure--activity relationship of new cytotoxic agents targeting human glutathione-S-transferases.,  89  [PMID:25462236] [10.1016/j.ejmech.2014.10.033]

Source

Source(1):

• Scientific Literature