ID: ALA3360527

Max Phase: Preclinical

Molecular Formula: C13H14N4O4S

Molecular Weight: 322.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCN(CCSc2ccc([N+](=O)[O-])c3nonc23)CC1

Standard InChI:  InChI=1S/C13H14N4O4S/c18-9-3-5-16(6-4-9)7-8-22-11-2-1-10(17(19)20)12-13(11)15-21-14-12/h1-2H,3-8H2

Standard InChI Key:  WOUWWOVYUHXLPN-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: 322.35

Molecular Weight (Monoisotopic): 322.0736

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 102.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.12

CX LogP: 1.63

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: -1.71

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