The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
6-(4-Cyanophenyl)-9-(beta-D-ribofuranosyl)-9H-purine 5'-monophosphate ID: ALA3331368
Chembl Id: CHEMBL3331368
PubChem CID: 118713665
Max Phase: Preclinical
Molecular Formula: C17H16N5O7P
Molecular Weight: 433.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C17H16N5O7P/c18-5-9-1-3-10(4-2-9)12-13-16(20-7-19-12)22(8-21-13)17-15(24)14(23)11(29-17)6-28-30(25,26)27/h1-4,7-8,11,14-15,17,23-24H,6H2,(H2,25,26,27)/t11-,14-,15-,17-/m1/s1
Standard InChI Key: NFCIJWCRLJMANI-BNGXUDDSSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 433.32Molecular Weight (Monoisotopic): 433.0787AlogP: 0.09#Rotatable Bonds: 5Polar Surface Area: 183.84Molecular Species: ACIDHBA: 10HBD: 4#RO5 Violations: ┄HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: 1.15CX Basic pKa: 2.01CX LogP: -1.19CX LogD: -3.62Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.40Np Likeness Score: 0.45
References 1. Amiable C, Paoletti J, Haouz A, Padilla A, Labesse G, Kaminski PA, Pochet S.. (2014) 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: synthesis, structural studies and cytotoxic activities., 85 [PMID:25108359 ] [10.1016/j.ejmech.2014.07.110 ]