ID: ALA3426894

Max Phase: Preclinical

Molecular Formula: C12H13N3O8S

Molecular Weight: 359.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO

Standard InChI:  InChI=1S/C12H13N3O8S/c16-10(13-17)8-21-6-7-22-11-12(15(18)23-14-11)24(19,20)9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,13,16)

Standard InChI Key:  JUYKFOWMDAYEDX-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: 359.32

Molecular Weight (Monoisotopic): 359.0423

AlogP: -0.96

#Rotatable Bonds: 8

Polar Surface Area: 154.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.64

CX Basic pKa:

CX LogP: -1.73

CX LogD: -1.75

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: -1.25

References

1. Duan W, Li J, Inks ES, Chou CJ, Jia Y, Chu X, Li X, Xu W, Zhang Y..  (2015)  Design, synthesis, and antitumor evaluation of novel histone deacetylase inhibitors equipped with a phenylsulfonylfuroxan module as a nitric oxide donor.,  58  (10): [PMID:25906087] [10.1021/acs.jmedchem.5b00317]

Source

Source(1):

• Scientific Literature