ID: ALA452610

Max Phase: Preclinical

Molecular Formula: C16H23N5O3

Molecular Weight: 333.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CO/N=[N+](\[O-])N1CCCC1)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C16H23N5O3/c22-16(14-24-17-21(23)20-8-4-5-9-20)19-12-10-18(11-13-19)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2/b21-17-

Standard InChI Key:  RHYPTXMJJJVQJK-FXBPSFAMSA-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: 333.39

Molecular Weight (Monoisotopic): 333.1801

AlogP: 1.24

#Rotatable Bonds: 5

Polar Surface Area: 74.45

Molecular Species: ACID

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.33

CX Basic pKa: 3.30

CX LogP: -0.25

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -1.29

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