4-homoisotwist-2-ene

ID: ALA3276699

Chembl Id: CHEMBL3276699

Cas Number: 57234-56-7

PubChem CID: 53981249

Max Phase: Preclinical

Molecular Formula: C11H16

Molecular Weight: 148.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C1=C2CCCC3CC1CCC23

Standard InChI:  InChI=1S/C11H16/c1-2-9-6-8-4-5-11(9)10(3-1)7-8/h6,8,10-11H,1-5,7H2

Standard InChI Key:  JYKCHVGFVOCYJN-UHFFFAOYSA-N

Alternative Forms

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: 148.25Molecular Weight (Monoisotopic): 148.1252AlogP: 3.14#Rotatable Bonds:
Polar Surface Area: 0.00Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.93CX LogD: 2.93
Aromatic Rings: Heavy Atoms: 11QED Weighted: 0.46Np Likeness Score: 1.76

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