ID: ALA3360535

Max Phase: Preclinical

Molecular Formula: C14H19N3O4S

Molecular Weight: 325.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19N3O4S/c18-9-5-3-1-2-4-6-10-22-12-8-7-11(17(19)20)13-14(12)16-21-15-13/h7-8,18H,1-6,9-10H2

Standard InChI Key:  HSFLLVISZUEUFL-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: 325.39

Molecular Weight (Monoisotopic): 325.1096

AlogP: 3.56

#Rotatable Bonds: 10

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: -1.14

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