3-Amino-4-homoisotwistane Hydrochloride

ID: ALA3276681

Chembl Id: CHEMBL3276681

PubChem CID: 71443590

Max Phase: Preclinical

Molecular Formula: C11H20ClN

Molecular Weight: 165.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.NC12CCCC3CC(CCC31)C2

Standard InChI:  InChI=1S/C11H19N.ClH/c12-11-5-1-2-9-6-8(7-11)3-4-10(9)11;/h8-10H,1-7,12H2;1H

Standard InChI Key:  UVQKIHOMYIORES-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: 165.28Molecular Weight (Monoisotopic): 165.1517AlogP: 2.30#Rotatable Bonds:
Polar Surface Area: 26.02Molecular Species: BASEHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.77CX LogP: 1.99CX LogD: -0.88
Aromatic Rings: Heavy Atoms: 12QED Weighted: 0.59Np Likeness Score: 1.50

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