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

ID: ALA3416556

Chembl Id: CHEMBL3416556

PubChem CID: 3570536

Max Phase: Preclinical

Molecular Formula: C19H32N6O2

Molecular Weight: 376.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)CC1

Standard InChI:  InChI=1S/C19H32N6O2/c1-6-23-9-11-24(12-10-23)13-15-20-17-16(25(15)8-7-14(2)3)18(26)22(5)19(27)21(17)4/h14H,6-13H2,1-5H3

Standard InChI Key:  CZQDYFMLLPPMLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416556

   8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-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: 376.51

Molecular Weight (Monoisotopic): 376.2587

AlogP: 0.62

#Rotatable Bonds: 6

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: 7.69

CX LogP: 1.28

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.74

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