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11-(1-Methyl-piperidin-4-ylidene)-11H-benzo[d]pyrrolo[1,2-a]azepine-9-carbonitrile ID: ALA178376
Chembl Id: CHEMBL178376
PubChem CID: 12909387
Max Phase: Preclinical
Molecular Formula: C20H19N3
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCC(=C2c3cc(C#N)ccc3C=Cn3cccc32)CC1
Standard InChI: InChI=1S/C20H19N3/c1-22-10-6-17(7-11-22)20-18-13-15(14-21)4-5-16(18)8-12-23-9-2-3-19(20)23/h2-5,8-9,12-13H,6-7,10-11H2,1H3
Standard InChI Key: HVUHGANPHHJBTO-UHFFFAOYSA-N
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: 301.39Molecular Weight (Monoisotopic): 301.1579AlogP: 3.83#Rotatable Bonds: ┄Polar Surface Area: 31.96Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.92CX LogP: 3.23CX LogD: 2.59Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.63Np Likeness Score: -0.53
References 1. Remy DC, Britcher SF, King SW, Anderson PS, Hunt CA, Randall WC, Bélanger P, Atkinson JG, Girard Y, Rooney CS, Fuentes JJ, Totaro JA, Robinson JL, Risley EA, Williams M.. (1983) Synthesis and receptor binding studies relevant to the neuroleptic activities of some 1-methyl-4-piperidylidene-9-substituted-pyrrolo[2,1-b][3]benzazepine derivatives., 26 (7): [PMID:6134835 ] [10.1021/jm00361a008 ]