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

ID: ALA347687

Chembl Id: CHEMBL347687

Cas Number: 101126-73-2

PubChem CID: 14000461

Max Phase: Preclinical

Molecular Formula: C18H22N4O3

Molecular Weight: 342.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C18H22N4O3/c1-4-10-21-16-14(17(23)22(11-5-2)18(21)24)19-15(20-16)12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)

Standard InChI Key: JRWGEHUXXHRROS-UHFFFAOYSA-N

Parent:

ALA347687
8-(4-Methoxyphenyl)-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione

ADORA2B Tclin Adenosine A2 receptor (1064 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora1 Adenosine A1 receptor (6163 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2b Adenosine A2 receptor (1828 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2b Adenosine receptors; A1 & A2 (886 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 342.40	Molecular Weight (Monoisotopic): 342.1692	AlogP: 2.38	#Rotatable Bonds: 6
Polar Surface Area: 81.91	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.76	CX Basic pKa: 1.79	CX LogP: 2.82	CX LogD: 2.68
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.75	Np Likeness Score: -0.88

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]
2. Shamim MT, Ukena D, Padgett WL, Hong O, Daly JW.. (1988) 8-Aryl-and 8-cycloalkyl-1,3-dipropylxanthines: further potent and selective antagonists for A1-adenosine receptors., 31 (3): [PMID:3346878] [10.1021/jm00398a020]
3. van der Wenden EM, Ijzerman AP, Soudijn W.. (1992) A steric and electrostatic comparison of three models for the agonist/antagonist binding site on the adenosine A1 receptor., 35 (4): [PMID:1542091] [10.1021/jm00082a003]

Source(1):