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4-(4-methoxyphenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid ID: ALA5182454
Chembl Id: CHEMBL5182454
PubChem CID: 168279766
Max Phase: Preclinical
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)N1CCC(C(=O)O)(c2ccc(OC)cc2)CC1
Standard InChI: InChI=1S/C16H19NO4/c1-3-14(18)17-10-8-16(9-11-17,15(19)20)12-4-6-13(21-2)7-5-12/h3-7H,1,8-11H2,2H3,(H,19,20)
Standard InChI Key: WZFZVGUXQHXMTJ-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: 289.33Molecular Weight (Monoisotopic): 289.1314AlogP: 1.83#Rotatable Bonds: 4Polar Surface Area: 66.84Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.15CX Basic pKa: ┄CX LogP: 1.78CX LogD: -1.29Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.86Np Likeness Score: -0.08
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 ]
