ID: ALA151567

Max Phase: Preclinical

Molecular Formula: C17H24N6O2

Molecular Weight: 344.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1

Standard InChI:  InChI=1S/C17H24N6O2/c1-11-8-14(10-24)20-17(19-11)22-6-7-23(12(2)9-22)15-4-5-18-16(21-15)13(3)25/h4-5,8,12-13,24-25H,6-7,9-10H2,1-3H3/t12-,13-/m1/s1

Standard InChI Key:  XEECLBAKZIHNPQ-CHWSQXEVSA-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: 344.42

Molecular Weight (Monoisotopic): 344.1961

AlogP: 0.84

#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: 13.40

CX Basic pKa: 4.77

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.03

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