ID: ALA454501

Max Phase: Preclinical

Molecular Formula: C15H21N3O4

Molecular Weight: 307.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H21N3O4/c1-15(2,12-22-18(20)21)14(19)17-10-8-16(9-11-17)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3

Standard InChI Key:  XFUZSWQPCTYCKZ-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: 307.35

Molecular Weight (Monoisotopic): 307.1532

AlogP: 1.57

#Rotatable Bonds: 5

Polar Surface Area: 75.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.43

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.34

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