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1-(6-Chloro-pyridin-2-yl)-piperazine ID: ALA45773
Chembl Id: CHEMBL45773
Cas Number: 87394-54-5
PubChem CID: 3024499
Max Phase: Preclinical
Molecular Formula: C9H12ClN3
Molecular Weight: 197.67
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Clc1cccc(N2CCNCC2)n1
Standard InChI: InChI=1S/C9H12ClN3/c10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h1-3,11H,4-7H2
Standard InChI Key: KQFRTJUIRPBBAB-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: 197.67Molecular Weight (Monoisotopic): 197.0720AlogP: 1.14#Rotatable Bonds: 1Polar Surface Area: 28.16Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.78CX LogP: 1.75CX LogD: 0.36Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.69Np Likeness Score: -1.78
References 1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA.. (1983) Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists., 26 (12): [PMID:6139479 ] [10.1021/jm00366a007 ] 2. Dukat M, Abdel-Rahman AA, Ismaiel AM, Ingher S, Teitler M, Gyermek L, Glennon RA.. (1996) Structure-activity relationships for the binding of arylpiperazines and arylbiguanides at 5-HT3 serotonin receptors., 39 (20): [PMID:8831767 ] [10.1021/jm9603936 ] 3. PubChem BioAssay data set,
