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1,3-Dipropyl-8-(2,2,5,5-tetramethyl-cyclopentyl)-3,7-dihydro-purine-2,6-dione

ID: ALA106548

Chembl Id: CHEMBL106548

PubChem CID: 15667098

Max Phase: Preclinical

Molecular Formula: C20H32N4O2

Molecular Weight: 360.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCn1c(=O)c2nc(C3C(C)(C)CCC3(C)C)[nH]c2n(CCC)c1=O

Standard InChI: InChI=1S/C20H32N4O2/c1-7-11-23-16-13(17(25)24(12-8-2)18(23)26)21-15(22-16)14-19(3,4)9-10-20(14,5)6/h14H,7-12H2,1-6H3,(H,21,22)

Standard InChI Key: VUZQFNOFRAEGLN-UHFFFAOYSA-N

Parent:

ALA106548
1,3-Dipropyl-8-(2,2,5,5-tetramethyl-cyclopentyl)-3,7-dihydro-purine-2,6-dione

ADORA1 Adenosine A1 receptor (540 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

Rattus norvegicus (775804 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: 360.50	Molecular Weight (Monoisotopic): 360.2525	AlogP: 3.64	#Rotatable Bonds: 5
Polar Surface Area: 72.68	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.48	CX Basic pKa: 2.52	CX LogP: 3.92	CX LogD: 3.89
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.88	Np Likeness Score: -0.09

1. Suzuki F, Shimada J, Mizumoto H, Karasawa A, Kubo K, Nonaka H, Ishii A, Kawakita T.. (1992) Adenosine A1 antagonists. 2. Structure-activity relationships on diuretic activities and protective effects against acute renal failure., 35 (16): [PMID:1501234] [10.1021/jm00094a022]
2. Shimada J, Suzuki F, Nonaka H, Ishii A.. (1992) 8-Polycycloalkyl-1,3-dipropylxanthines as potent and selective antagonists for A1-adenosine receptors., 35 (5): [PMID:1548682] [10.1021/jm00083a018]
3. Talele TT. (2020) Opportunities for Tapping into Three-Dimensional Chemical Space through a Quaternary Carbon., 63 (22): [PMID:32805118] [10.1021/acs.jmedchem.0c00829]

Source(1):