ID: ALA461848

Max Phase: Preclinical

Molecular Formula: C12H18N4O2

Molecular Weight: 250.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H18N4O2/c1-2-18-13-16(17)15-10-8-14(9-11-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/b16-13-

Standard InChI Key:  FNTUOXVETRBINU-SSZFMOIBSA-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: 250.30

Molecular Weight (Monoisotopic): 250.1430

AlogP: 1.64

#Rotatable Bonds: 4

Polar Surface Area: 54.14

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.59

CX Basic pKa: 2.53

CX LogP: -0.90

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -1.10

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