ID: ALA3360526

Max Phase: Preclinical

Molecular Formula: C11H12N4O5S

Molecular Weight: 312.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H12N4O5S/c16-5-4-12-9(17)3-6-21-8-2-1-7(15(18)19)10-11(8)14-20-13-10/h1-2,16H,3-6H2,(H,12,17)

Standard InChI Key:  VXFVBFNBUAVFFG-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: 312.31

Molecular Weight (Monoisotopic): 312.0528

AlogP: 0.72

#Rotatable Bonds: 7

Polar Surface Area: 131.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.43

Np Likeness Score: -1.83

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