3-Bromo-4-homoisotwistane

ID: ALA3276698

Chembl Id: CHEMBL3276698

Cas Number: 57234-52-3

PubChem CID: 13194833

Max Phase: Preclinical

Molecular Formula: C11H17Br

Molecular Weight: 229.16

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  BrC12CCCC3CC(CCC31)C2

Standard InChI:  InChI=1S/C11H17Br/c12-11-5-1-2-9-6-8(7-11)3-4-10(9)11/h8-10H,1-7H2

Standard InChI Key:  SMRZBUXTCBUQMD-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: 229.16Molecular Weight (Monoisotopic): 228.0514AlogP: 3.74#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: 3.64CX LogD: 3.64
Aromatic Rings: Heavy Atoms: 12QED Weighted: 0.55Np Likeness Score: 1.44

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