7-butyl-8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA3416553

Chembl Id: CHEMBL3416553

PubChem CID: 4134615

Max Phase: Preclinical

Molecular Formula: C23H32N6O3

Molecular Weight: 440.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C23H32N6O3/c1-5-6-11-29-19(24-21-20(29)22(30)26(3)23(31)25(21)2)16-27-12-14-28(15-13-27)17-7-9-18(32-4)10-8-17/h7-10H,5-6,11-16H2,1-4H3

Standard InChI Key:  NITVPENKHZAVKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416553

   7-Butyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-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: 440.55

Molecular Weight (Monoisotopic): 440.2536

AlogP: 1.56

#Rotatable Bonds: 7

Polar Surface Area: 77.53

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.55

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

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