ID: ALA555721

Max Phase: Preclinical

Molecular Formula: C6H9NO4

Molecular Weight: 159.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])O[C@H]1CC=CC[C@@H]1O

Standard InChI:  InChI=1S/C6H9NO4/c8-5-3-1-2-4-6(5)11-7(9)10/h1-2,5-6,8H,3-4H2/t5-,6-/m0/s1

Standard InChI Key:  VRAVUGJUPWWAIA-WDSKDSINSA-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: 159.14

Molecular Weight (Monoisotopic): 159.0532

AlogP: 0.27

#Rotatable Bonds: 2

Polar Surface Area: 72.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa:

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.36

Np Likeness Score: 0.69

References

1. Sentürk M, Talaz O, Ekinci D, Cavdar H, Küfrevioğlu OI..  (2009)  In vitro inhibition of human erythrocyte glutathione reductase by some new organic nitrates.,  19  (13): [PMID:19447620] [10.1016/j.bmcl.2009.04.087]

2. Ekinci D, Cavdar H, Talaz O, Sentürk M, Supuran CT..  (2010)  NO-releasing esters show carbonic anhydrase inhibitory action against human isoforms I and II.,  18  (10): [PMID:20430631] [10.1016/j.bmc.2010.03.082]

Source

Source(1):

• Scientific Literature