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N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)-trans-but-2-enyl)-4-pyridin-2-ylbenzamide ID: ALA394541
Chembl Id: CHEMBL394541
PubChem CID: 44427825
Max Phase: Preclinical
Molecular Formula: C27H30N4O2
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1
Standard InChI: InChI=1S/C27H30N4O2/c1-33-26-10-3-2-9-25(26)31-20-18-30(19-21-31)17-7-6-16-29-27(32)23-13-11-22(12-14-23)24-8-4-5-15-28-24/h2-15H,16-21H2,1H3,(H,29,32)/b7-6+
Standard InChI Key: UCNUZCBZAAKMDU-VOTSOKGWSA-N
Associated Targets(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: 442.56Molecular Weight (Monoisotopic): 442.2369AlogP: 3.87#Rotatable Bonds: 8Polar Surface Area: 57.70Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.01CX LogP: 3.99CX LogD: 3.84Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.54Np Likeness Score: -1.25
References 1. Grundt P, Prevatt KM, Cao J, Taylor M, Floresca CZ, Choi JK, Jenkins BG, Luedtke RR, Newman AH.. (2007) Heterocyclic analogues of N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)arylcarboxamides with functionalized linking chains as novel dopamine D3 receptor ligands: potential substance abuse therapeutic agents., 50 (17): [PMID:17672446 ] [10.1021/jm0704200 ] 2. (2014) 4-phenylpiperazine derivatives with functionalized linkers as dopamine D3 receptor selective ligands and methods of use,