8-(4-Dimethylamino-phenyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione

ID: ALA39770

Chembl Id: CHEMBL39770

PubChem CID: 44285163

Max Phase: Preclinical

Molecular Formula: C19H25N5O2

Molecular Weight: 355.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)c2nc(-c3ccc(N(C)C)cc3)[nH]c2n(CCC)c1=O

Standard InChI:  InChI=1S/C19H25N5O2/c1-5-11-23-17-15(18(25)24(12-6-2)19(23)26)20-16(21-17)13-7-9-14(10-8-13)22(3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,21)

Standard InChI Key:  RBGRULNDEDUAGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA39770

   8-(4-Dimethylamino-phenyl)-1,3-dipropyl-3,7-dihydro-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: 355.44

Molecular Weight (Monoisotopic): 355.2008

AlogP: 2.44

#Rotatable Bonds: 6

Polar Surface Area: 75.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.83

CX Basic pKa: 4.25

CX LogP: 3.08

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.12

References

1. Daly JW, Padgett WL, Shamim MT..  (1986)  Analogues of 1,3-dipropyl-8-phenylxanthine: enhancement of selectivity at A1-adenosine receptors by aryl substituents.,  29  (8): [PMID:3016270] [10.1021/jm00158a034]

Source

Source(1):

• Scientific Literature