SID7969586

ID: ALA1504752

Chembl Id: CHEMBL1504752

Cas Number: 851940-68-6

PubChem CID: 5159928

Max Phase: Preclinical

Molecular Formula: C22H28N6O3

Molecular Weight: 424.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C22H28N6O3/c1-4-26-10-12-27(13-11-26)15-18-23-20-19(21(30)25(3)22(31)24(20)2)28(18)14-17(29)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3

Standard InChI Key:  NJNHDFSBLYSKAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1504752

   8-((4-ethylpiperazin-1-yl)methyl)-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-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: 424.51

Molecular Weight (Monoisotopic): 424.2223

AlogP: 0.45

#Rotatable Bonds: 6

Polar Surface Area: 85.37

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.00

CX LogP: 0.91

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays