ID: ALA3360524

Max Phase: Preclinical

Molecular Formula: C10H9N3O5S

Molecular Weight: 283.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCSc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C10H9N3O5S/c1-17-8(14)4-5-19-7-3-2-6(13(15)16)9-10(7)12-18-11-9/h2-3H,4-5H2,1H3

Standard InChI Key:  LXXBMXMHSHQAJL-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: 283.27

Molecular Weight (Monoisotopic): 283.0263

AlogP: 1.79

#Rotatable Bonds: 5

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: 1.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: -1.65

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