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3-Isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

ID: ALA516604

Chembl Id: CHEMBL516604

PubChem CID: 10264205

Max Phase: Preclinical

Molecular Formula: C11H16N4O3

Molecular Weight: 252.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C

Standard InChI: InChI=1S/C11H16N4O3/c1-6(2)5-15-8-7(12-10(13-8)18-4)9(16)14(3)11(15)17/h6H,5H2,1-4H3,(H,12,13)

Standard InChI Key: ZJXVOPCDMXSVJP-UHFFFAOYSA-N

PDE3A Tclin Phosphodiesterase 3 (1749 Activities)

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

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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

PDE1B Phosphodiesterase 1 (205 Activities)

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

Pde2a Phosphodiesterase 2A (55 Activities)

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

Pde4d Phosphodiesterase 4 (578 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: 252.27	Molecular Weight (Monoisotopic): 252.1222	AlogP: 0.09	#Rotatable Bonds: 3
Polar Surface Area: 81.91	Molecular Species: ACID	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 5.04	CX Basic pKa: ┄	CX LogP: 1.00	CX LogD: 0.10
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.84	Np Likeness Score: -0.88

1. Pitts WJ, Vaccaro W, Huynh T, Leftheris K, Roberge JY, Barbosa J, Guo J, Brown B, Watson A, Donaldson K, Starling GC, Kiener PA, Poss MA, Dodd JH, Barrish JC.. (2004) Identification of purine inhibitors of phosphodiesterase 7 (PDE7)., 14 (11): [PMID:15125967] [10.1016/j.bmcl.2004.03.021]
2. Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP.. (2008) Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity., 51 (14): [PMID:18588282] [10.1021/jm701575k]

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