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1-[4-phenyl-4-(1H-tetrazol-5-yl)-1-piperidyl]prop-2-en-1-one ID: ALA5177921
Chembl Id: CHEMBL5177921
PubChem CID: 168274177
Max Phase: Preclinical
Molecular Formula: C15H17N5O
Molecular Weight: 283.34
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)N1CCC(c2ccccc2)(c2nnn[nH]2)CC1
Standard InChI: InChI=1S/C15H17N5O/c1-2-13(21)20-10-8-15(9-11-20,14-16-18-19-17-14)12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,16,17,18,19)
Standard InChI Key: DDLXRXJBUKYUPA-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: 283.34Molecular Weight (Monoisotopic): 283.1433AlogP: 1.29#Rotatable Bonds: 3Polar Surface Area: 74.77Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.20CX Basic pKa: ┄CX LogP: 1.51CX LogD: -0.09Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.86Np Likeness Score: -0.67
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 ]
