ID: ALA3360534

Max Phase: Preclinical

Molecular Formula: C10H11N3O4S

Molecular Weight: 269.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H11N3O4S/c14-5-1-2-6-18-8-4-3-7(13(15)16)9-10(8)12-17-11-9/h3-4,14H,1-2,5-6H2

Standard InChI Key:  CUXNWDDDUWTHDH-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: 269.28

Molecular Weight (Monoisotopic): 269.0470

AlogP: 2.00

#Rotatable Bonds: 6

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: 1.67

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: -1.46

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