ID: ALA348663

Max Phase: Preclinical

Molecular Formula: C14H18N6O2

Molecular Weight: 302.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1

Standard InChI:  InChI=1S/C14H18N6O2/c21-9-11-15-3-1-13(17-11)19-5-7-20(8-6-19)14-2-4-16-12(10-22)18-14/h1-4,21-22H,5-10H2

Standard InChI Key:  FNLZVSXPZILFKQ-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: 302.34

Molecular Weight (Monoisotopic): 302.1491

AlogP: -0.42

#Rotatable Bonds: 4

Polar Surface Area: 98.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa: 5.52

CX LogP: 0.82

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.78

References

1. Chu-Moyer MY, Ballinger WE, Beebe DA, Berger R, Coutcher JB, Day WW, Li J, Mylari BL, Oates PJ, Weekly RM..  (2002)  Orally-effective, long-acting sorbitol dehydrogenase inhibitors: synthesis, structure-activity relationships, and in vivo evaluations of novel heterocycle-substituted piperazino-pyrimidines.,  45  (2): [PMID:11784155] [10.1021/jm010440g]

Source

Source(1):

• Scientific Literature