ID: ALA3360521

Max Phase: Preclinical

Molecular Formula: C16H13N3O5S

Molecular Weight: 359.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1

Standard InChI:  InChI=1S/C16H13N3O5S/c1-2-23-16(20)11-5-3-10(4-6-11)9-25-13-8-7-12(19(21)22)14-15(13)18-24-17-14/h3-8H,2,9H2,1H3

Standard InChI Key:  CWAXMJFTWWSOPU-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: 359.36

Molecular Weight (Monoisotopic): 359.0576

AlogP: 3.60

#Rotatable Bonds: 6

Polar Surface Area: 108.36

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:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -1.58

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