ID: ALA3360533

Max Phase: Preclinical

Molecular Formula: C9H9N3O5S

Molecular Weight: 271.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H9N3O5S/c13-3-5(14)4-18-7-2-1-6(12(15)16)8-9(7)11-17-10-8/h1-2,5,13-14H,3-4H2

Standard InChI Key:  BVBLOCJINHBTAU-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: 271.25

Molecular Weight (Monoisotopic): 271.0263

AlogP: 0.58

#Rotatable Bonds: 5

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa:

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -1.26

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