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5,6-exo-Trimethylenenorborn-2-exo-yl 4-homoisotwistane-3-carboxylate ID: ALA3276691
Chembl Id: CHEMBL3276691
PubChem CID: 90679571
Max Phase: Preclinical
Molecular Formula: C21H32
Molecular Weight: 284.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C1C[C@@H]2[C@H](C1)[C@@H]1C[C@@H]2[C@@H](C23CCCC4CC(CCC42)C3)C1
Standard InChI: InChI=1S/C21H32/c1-4-16-15-10-18(17(16)5-1)20(11-15)21-8-2-3-14-9-13(12-21)6-7-19(14)21/h13-20H,1-12H2/t13?,14?,15-,16-,17-,18+,19?,20+,21?/m1/s1
Standard InChI Key: OVMNUNUTMGIKER-WXLDUIGQSA-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: 284.49Molecular Weight (Monoisotopic): 284.2504AlogP: 5.67#Rotatable Bonds: 1Polar Surface Area: 0.00Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: 1HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.45CX LogD: 5.45Aromatic Rings: ┄Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: 2.06
References 1. Aigami K, Inamoto Y, Takaishi N, Fujikura Y.. (1976) Biologically active polycycloalkanes. 2. Antiviral 4-homoisotwistane derivatives., 19 (4): [PMID:1263206 ] [10.1021/jm00226a018 ]