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

ID: ALA290076

Chembl Id: CHEMBL290076

PubChem CID: 44285069

Max Phase: Preclinical

Molecular Formula: C17H18F2N4O2

Molecular Weight: 348.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)c2nc(-c3ccc(F)cc3F)[nH]c2n(CCC)c1=O

Standard InChI:  InChI=1S/C17H18F2N4O2/c1-3-7-22-15-13(16(24)23(8-4-2)17(22)25)20-14(21-15)11-6-5-10(18)9-12(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,20,21)

Standard InChI Key:  BVBYWTCWXCDGLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA290076

   8-(2,4-Difluoro-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: 348.35

Molecular Weight (Monoisotopic): 348.1398

AlogP: 2.65

#Rotatable Bonds: 5

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.25

CX Basic pKa: 1.37

CX LogP: 3.26

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.31

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