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(S)-(4-(4-bromobenzoyl)-3-(4-chlorophenyl)piperazin-1-yl)(quinolin-4-yl)methanone ID: ALA4176640
Chembl Id: CHEMBL4176640
PubChem CID: 145975242
Max Phase: Preclinical
Molecular Formula: C27H21BrClN3O2
Molecular Weight: 534.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1ccnc2ccccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C27H21BrClN3O2/c28-20-9-5-19(6-10-20)26(33)32-16-15-31(17-25(32)18-7-11-21(29)12-8-18)27(34)23-13-14-30-24-4-2-1-3-22(23)24/h1-14,25H,15-17H2/t25-/m1/s1
Standard InChI Key: HCVDVJVNNFIPJL-RUZDIDTESA-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: 534.84Molecular Weight (Monoisotopic): 533.0506AlogP: 5.99#Rotatable Bonds: 3Polar Surface Area: 53.51Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 2.80CX LogP: 5.51CX LogD: 5.51Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.32Np Likeness Score: -1.45
References 1. Mizojiri R, Nakata D, Satoh Y, Morishita D, Shibata S, Iwatani-Yoshihara M, Kosugi Y, Kosaka M, Takeda J, Sasaki S, Takami K, Fukuda K, Kamaura M, Sasaki S, Arai R, Cary DR, Imaeda Y.. (2017) Discovery of Novel 5-(Piperazine-1-carbonyl)pyridin-2(1H)-one Derivatives as Orally eIF4A3-Selective Inhibitors., 8 (10): [PMID:29057054 ] [10.1021/acsmedchemlett.7b00283 ]