1,3-dimethyl-7-(4-methylbenzyl)-8-((4-phenylpiperazin-1-yl)methyl)-1H-purine-2,6(3H,7H)-dione

ID: ALA3416559

Chembl Id: CHEMBL3416559

PubChem CID: 4886872

Max Phase: Preclinical

Molecular Formula: C26H30N6O2

Molecular Weight: 458.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1

Standard InChI:  InChI=1S/C26H30N6O2/c1-19-9-11-20(12-10-19)17-32-22(27-24-23(32)25(33)29(3)26(34)28(24)2)18-30-13-15-31(16-14-30)21-7-5-4-6-8-21/h4-12H,13-18H2,1-3H3

Standard InChI Key:  GMVUMBGIYUUGGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416559

   1,3-Dimethyl-7-[(4-methylphenyl)methyl]-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

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

Calculated Properties

Molecular Weight: 458.57

Molecular Weight (Monoisotopic): 458.2430

AlogP: 2.11

#Rotatable Bonds: 5

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.63

CX LogP: 3.45

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.65

References

1. Morgan CA, Hurley TD..  (2015)  Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors.,  58  (4): [PMID:25634381] [10.1021/jm501900s]

Source

Source(1):

• Scientific Literature