Tri-phosphoric acid 2-(6-Amino-2-butoxy-purin-9-yl)-5-methyl-tetrahydro-furan-3,4-diol

ID: ALA2364577

Chembl Id: CHEMBL2364577

PubChem CID: 10053946

Max Phase: Preclinical

Molecular Formula: C14H24N5O14P3

Molecular Weight: 579.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCOc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C14H24N5O14P3/c1-2-3-4-29-14-17-11(15)8-12(18-14)19(6-16-8)13-10(21)9(20)7(31-13)5-30-35(25,26)33-36(27,28)32-34(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1

Standard InChI Key:  DMFBMLZZTHMYFF-QYVSTXNMSA-N

Associated Targets(non-human)

ENTPD1 Ectonucleoside triphosphate diphosphohydrolase 1 (16 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: 579.29Molecular Weight (Monoisotopic): 579.0533AlogP: -0.45#Rotatable Bonds: 12
Polar Surface Area: 288.36Molecular Species: ACIDHBA: 15HBD: 7
#RO5 Violations: 3HBA (Lipinski): 19HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.90CX Basic pKa: 4.24CX LogP: -4.05CX LogD: -8.62
Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.12Np Likeness Score: 1.01

References

1. Gendron FP, Halbfinger E, Fischer B, Duval M, D'Orléans-Juste P, Beaudoin AR..  (2000)  Novel inhibitors of nucleoside triphosphate diphosphohydrolases: chemical synthesis and biochemical and pharmacological characterizations.,  43  (11): [PMID:10841802] [10.1021/jm000020b]

Source