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4-(4-ethoxyphenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid ID: ALA5189434
Chembl Id: CHEMBL5189434
PubChem CID: 168282017
Max Phase: Preclinical
Molecular Formula: C17H21NO4
Molecular Weight: 303.36
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
Standard InChI: InChI=1S/C17H21NO4/c1-3-15(19)18-11-9-17(10-12-18,16(20)21)13-5-7-14(8-6-13)22-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,20,21)
Standard InChI Key: QPFJLWMNMJKMBL-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: 303.36Molecular Weight (Monoisotopic): 303.1471AlogP: 2.22#Rotatable Bonds: 5Polar Surface Area: 66.84Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.21CX Basic pKa: ┄CX LogP: 2.14CX LogD: -0.89Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.85Np 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 ]
