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

ID: ALA3416555

Chembl Id: CHEMBL3416555

PubChem CID: 4999777

Max Phase: Preclinical

Molecular Formula: C19H31N5O2

Molecular Weight: 361.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3

Standard InChI Key:  KZLLABWWTTXZLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416555

   1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]-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: 361.49

Molecular Weight (Monoisotopic): 361.2478

AlogP: 1.71

#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: 6.61

CX LogP: 2.22

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.50

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