N'-[1,3-Bis-cyclopropylmethyl-7-(4-methoxy-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N,N-dimethyl-formamidine

ID: ALA423559

Chembl Id: CHEMBL423559

PubChem CID: 10321525

Max Phase: Preclinical

Molecular Formula: C24H30N6O3

Molecular Weight: 450.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2c(/N=C/N(C)C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1

Standard InChI:  InChI=1S/C24H30N6O3/c1-27(2)15-25-23-26-21-20(28(23)12-18-8-10-19(33-3)11-9-18)22(31)30(14-17-6-7-17)24(32)29(21)13-16-4-5-16/h8-11,15-17H,4-7,12-14H2,1-3H3/b25-15+

Standard InChI Key:  NPQLVABDKWAOTM-MFKUBSTISA-N

Associated Targets(Human)

PDE1C Tclin Phosphodiesterase 1C (228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE3A Tclin Phosphodiesterase 3 (1749 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE4A Tclin Phosphodiesterase 4 (3344 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PDE1B Phosphodiesterase 1B (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE2A Phosphodiesterase 2A (77 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pde4d Phosphodiesterase 4 (578 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 450.54Molecular Weight (Monoisotopic): 450.2379AlogP: 2.46#Rotatable Bonds: 9
Polar Surface Area: 86.65Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.91CX LogP: 2.87CX LogD: 2.86
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.37Np Likeness Score: -0.99

References

1. Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG..  (1994)  Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine.,  37  (4): [PMID:8120866] [10.1021/jm00030a007]

Source