ID: ALA3360536

Max Phase: Preclinical

Molecular Formula: C12H15N3O5S

Molecular Weight: 313.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc([S+]([O-])CCCCCCO)c2nonc12

Standard InChI:  InChI=1S/C12H15N3O5S/c16-7-3-1-2-4-8-21(19)10-6-5-9(15(17)18)11-12(10)14-20-13-11/h5-6,16H,1-4,7-8H2

Standard InChI Key:  OHUSMPUFFBLOSA-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: 313.34

Molecular Weight (Monoisotopic): 313.0732

AlogP: 1.79

#Rotatable Bonds: 8

Polar Surface Area: 125.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.34

Np Likeness Score: -0.50

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