ID: ALA3360532

Max Phase: Preclinical

Molecular Formula: C10H11N3O3S

Molecular Weight: 253.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C10H11N3O3S/c1-10(2,3)17-7-5-4-6(13(14)15)8-9(7)12-16-11-8/h4-5H,1-3H3

Standard InChI Key:  LASORFRISMGVDN-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: 253.28

Molecular Weight (Monoisotopic): 253.0521

AlogP: 3.02

#Rotatable Bonds: 2

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: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.46

Np Likeness Score: -1.49

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