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3'-C-ethynyl-N9-beta-D-ribofuranosyl-2-chloro-6-aminopurine ID: ALA3786357
Chembl Id: CHEMBL3786357
PubChem CID: 127031888
Max Phase: Preclinical
Molecular Formula: C12H12ClN5O4
Molecular Weight: 325.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
Standard InChI: InChI=1S/C12H12ClN5O4/c1-2-12(21)5(3-19)22-10(7(12)20)18-4-15-6-8(14)16-11(13)17-9(6)18/h1,4-5,7,10,19-21H,3H2,(H2,14,16,17)/t5-,7+,10-,12-/m1/s1
Standard InChI Key: QGWNYEYULPZJFE-OEBFKYMWSA-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: 325.71Molecular Weight (Monoisotopic): 325.0578AlogP: -1.32#Rotatable Bonds: 2Polar Surface Area: 139.54Molecular Species: NEUTRALHBA: 9HBD: 4#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.19CX Basic pKa: 2.18CX LogP: -1.03CX LogD: -1.03Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.39Np Likeness Score: 0.84
References 1. Hulpia F, Balzarini J, Schols D, Andrei G, Snoeck R, Van Calenbergh S.. (2016) Exploring the purine core of 3'-C-ethynyladenosine (EAdo) in search of novel nucleoside therapeutics., 26 (8): [PMID:26965865 ] [10.1016/j.bmcl.2016.03.005 ]
