ID: ALA3360531

Max Phase: Preclinical

Molecular Formula: C13H15N3O3S

Molecular Weight: 293.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(SCC2CCCCC2)c2nonc12

Standard InChI:  InChI=1S/C13H15N3O3S/c17-16(18)10-6-7-11(13-12(10)14-19-15-13)20-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2

Standard InChI Key:  OMZFQVHXSIWEMH-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: 293.35

Molecular Weight (Monoisotopic): 293.0834

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -1.42

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