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4-(4-chlorophenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid ID: ALA5193964
Chembl Id: CHEMBL5193964
PubChem CID: 168285809
Max Phase: Preclinical
Molecular Formula: C15H16ClNO3
Molecular Weight: 293.75
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C15H16ClNO3/c1-2-13(18)17-9-7-15(8-10-17,14(19)20)11-3-5-12(16)6-4-11/h2-6H,1,7-10H2,(H,19,20)
Standard InChI Key: BBISGFJIKYHGHR-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 293.75Molecular Weight (Monoisotopic): 293.0819AlogP: 2.47#Rotatable Bonds: 3Polar Surface Area: 57.61Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.14CX Basic pKa: ┄CX LogP: 2.54CX LogD: -0.54Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.87Np Likeness Score: -0.35
References 1. Kalmode HP, Podsiadly I, Kabra A, Boulton A, Reddy P, Gao Y, Li C, Bushweller JH.. (2022) Small-Molecule Inhibitors of the MLL1 CXXC Domain, an Epigenetic Reader of DNA Methylation., 13 (8.0): [PMID:35978680 ] [10.1021/acsmedchemlett.2c00198 ]
