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

ID: ALA3416558

Chembl Id: CHEMBL3416558

Cas Number: 851938-74-4

PubChem CID: 3247679

Max Phase: Preclinical

Molecular Formula: C23H31N5O2

Molecular Weight: 409.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1

Standard InChI:  InChI=1S/C23H31N5O2/c1-5-18-11-6-7-12-27(18)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)14-17-10-8-9-16(2)13-17/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3

Standard InChI Key:  LJAWOJQDYMPWPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416558

   8-[(2-Ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-[(3-methylphenyl)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: 409.53

Molecular Weight (Monoisotopic): 409.2478

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 65.06

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.96

CX LogP: 3.50

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.58

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