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)

Newcastle disease virus (78 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: 284.49Molecular Weight (Monoisotopic): 284.2504AlogP: 5.67#Rotatable Bonds: 1
Polar Surface Area: 0.00Molecular Species: HBA: HBD:
#RO5 Violations: 1HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.45CX LogD: 5.45
Aromatic 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]

Source