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4-Imino-1-[1-(2-phenoxy-phenyl)-piperidin-4-yl]-butan-2-ol ID: ALA140450
Chembl Id: CHEMBL140450
PubChem CID: 44361064
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
Standard InChI: InChI=1S/C21H26N2O2/c22-13-10-18(24)16-17-11-14-23(15-12-17)20-8-4-5-9-21(20)25-19-6-2-1-3-7-19/h1-9,13,17-18,22,24H,10-12,14-16H2
Standard InChI Key: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 338.45Molecular Weight (Monoisotopic): 338.1994AlogP: 4.49#Rotatable Bonds: 7Polar Surface Area: 56.55Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.01CX LogP: 3.36CX LogD: 1.74Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.73Np Likeness Score: -0.20
References 1. Giardinà D, Crucianelli M, Romanelli R, Leonardi A, Poggesi E, Melchiorre C.. (1996) Synthesis and biological profile of the enantiomers of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-cis-octahydroquinoxalin- 1-yl]furan-2-ylmethanone (cyclazosin), a potent competitive alpha 1B- adrenoceptor antagonist., 39 (23): [PMID:8917649 ] [10.1021/jm960510x ]
