ID: ALA461847

Max Phase: Preclinical

Molecular Formula: C10H13N4NaO2

Molecular Weight: 222.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  [Na+].[O-]/N=[N+](\[O-])N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C10H14N4O2.Na/c15-11-14(16)13-8-6-12(7-9-13)10-4-2-1-3-5-10;/h1-5,15H,6-9H2;/q;+1/p-1/b14-11-;

Standard InChI Key:  SBGSRTYPWJBGBO-IRIIKGHASA-M

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: 222.25

Molecular Weight (Monoisotopic): 222.1117

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 65.14

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.61

CX Basic pKa: 2.53

CX LogP: -1.63

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.46

Np Likeness Score: -0.94

References

1. Konter J, Möllmann U, Lehmann J..  (2008)  NO-donors. Part 17: Synthesis and antimicrobial activity of novel ketoconazole-NO-donor hybrid compounds.,  16  (17): [PMID:18710813] [10.1016/j.bmc.2008.05.008]

Source

Source(1):

• Scientific Literature