4-homoisotwist-3-ylcarbonyl chloride

ID: ALA3276700

Chembl Id: CHEMBL3276700

Cas Number: 57386-97-7

PubChem CID: 13662662

Max Phase: Preclinical

Molecular Formula: C12H17ClO

Molecular Weight: 212.72

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cl)C12CCCC3CC(CCC31)C2

Standard InChI:  InChI=1S/C12H17ClO/c13-11(14)12-5-1-2-9-6-8(7-12)3-4-10(9)12/h8-10H,1-7H2

Standard InChI Key:  JDPDOJANXKNMKG-UHFFFAOYSA-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: 212.72Molecular Weight (Monoisotopic): 212.0968AlogP: 3.36#Rotatable Bonds: 1
Polar Surface Area: 17.07Molecular Species: HBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.36CX LogD: 3.36
Aromatic Rings: Heavy Atoms: 14QED Weighted: 0.61Np Likeness Score: 1.36

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