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

ID: ALA36702

Chembl Id: CHEMBL36702

PubChem CID: 136044109

Max Phase: Preclinical

Molecular Formula: C17H19ClN4O3

Molecular Weight: 362.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)c2nc(-c3ccc(O)c(Cl)c3)[nH]c2n(CCC)c1=O

Standard InChI:  InChI=1S/C17H19ClN4O3/c1-3-7-21-15-13(16(24)22(8-4-2)17(21)25)19-14(20-15)10-5-6-12(23)11(18)9-10/h5-6,9,23H,3-4,7-8H2,1-2H3,(H,19,20)

Standard InChI Key:  XHOSKHTUCUYCEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36702

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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: 362.82

Molecular Weight (Monoisotopic): 362.1146

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 92.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.37

CX Basic pKa: 1.75

CX LogP: 3.28

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.84

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