ID: ALA423753

Max Phase: Preclinical

Molecular Formula: C15H20N6O

Molecular Weight: 300.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1

Standard InChI:  InChI=1S/C15H20N6O/c1-11-9-15(18-12(2)17-11)21-7-5-20(6-8-21)14-3-4-16-13(10-22)19-14/h3-4,9,22H,5-8,10H2,1-2H3

Standard InChI Key:  HMZUBWOMXXMECF-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: 300.37

Molecular Weight (Monoisotopic): 300.1699

AlogP: 0.70

#Rotatable Bonds: 3

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa: 7.00

CX LogP: 1.82

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -1.49

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