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(2S,3R)-3-(6-aminopurin-9-yl)-5-cyclohexyl-pentan-2-ol ID: ALA4206823
Chembl Id: CHEMBL4206823
PubChem CID: 145978129
Max Phase: Preclinical
Molecular Formula: C16H25N5O
Molecular Weight: 303.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C16H25N5O/c1-11(22)13(8-7-12-5-3-2-4-6-12)21-10-20-14-15(17)18-9-19-16(14)21/h9-13,22H,2-8H2,1H3,(H2,17,18,19)/t11-,13+/m0/s1
Standard InChI Key: RFKNVPNMALOSTM-WCQYABFASA-N
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: 303.41Molecular Weight (Monoisotopic): 303.2059AlogP: 2.69#Rotatable Bonds: 5Polar Surface Area: 89.85Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.70CX LogP: 2.40CX LogD: 2.40Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.89Np Likeness Score: -0.03
References 1. Kandalkar SR, Ramaiah PA, Joshi M, Wavhal A, Waman Y, Raje AA, Tambe A, Ansari S, De S, Palle VP, Mookhtiar KA, Deshpande AM, Barawkar DA.. (2017) Modifications of flexible nonyl chain and nucleobase head group of (+)-erythro-9-(2's-hydroxy-3's-nonyl)adenine [(+)-EHNA] as adenosine deaminase inhibitors., 25 (20): [PMID:28951094 ] [10.1016/j.bmc.2017.09.015 ]