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1-[4-(3-ethoxyphenyl)-4-(1H-tetrazol-5-yl)-1-piperidyl]prop-2-en-1-one ID: ALA5181110
Chembl Id: CHEMBL5181110
PubChem CID: 168276757
Max Phase: Preclinical
Molecular Formula: C17H21N5O2
Molecular Weight: 327.39
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
Standard InChI: InChI=1S/C17H21N5O2/c1-3-15(23)22-10-8-17(9-11-22,16-18-20-21-19-16)13-6-5-7-14(12-13)24-4-2/h3,5-7,12H,1,4,8-11H2,2H3,(H,18,19,20,21)
Standard InChI Key: BHOBOJXXQSPCML-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: 327.39Molecular Weight (Monoisotopic): 327.1695AlogP: 1.69#Rotatable Bonds: 5Polar Surface Area: 84.00Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.20CX Basic pKa: ┄CX LogP: 1.71CX LogD: 0.11Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.84Np Likeness Score: -0.83
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 ]
