8-(4-benzylpiperazin-1-yl)-7-(3-chlorobenzyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA3416561

Chembl Id: CHEMBL3416561

PubChem CID: 3455114

Max Phase: Preclinical

Molecular Formula: C25H27ClN6O2

Molecular Weight: 478.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O

Standard InChI:  InChI=1S/C25H27ClN6O2/c1-28-22-21(23(33)29(2)25(28)34)32(17-19-9-6-10-20(26)15-19)24(27-22)31-13-11-30(12-14-31)16-18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3

Standard InChI Key:  OFGYIDHKXBPVSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416561

   8-(4-Benzylpiperazin-1-YL)-7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-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: 478.98

Molecular Weight (Monoisotopic): 478.1884

AlogP: 2.46

#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: 7.46

CX LogP: 4.15

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.79

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