ID: ALA3360529

Max Phase: Preclinical

Molecular Formula: C15H18N4O7S

Molecular Weight: 398.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C15H18N4O7S/c1-15(2,3)25-14(21)16-8(13(20)24-4)7-27-10-6-5-9(19(22)23)11-12(10)18-26-17-11/h5-6,8H,7H2,1-4H3,(H,16,21)

Standard InChI Key:  NUHHWMFKOSLGMZ-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: 398.40

Molecular Weight (Monoisotopic): 398.0896

AlogP: 2.29

#Rotatable Bonds: 6

Polar Surface Area: 146.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.55

CX Basic pKa:

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -1.20

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