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N-(2-(4-((2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)amino)-3,3-dimethyl-4-oxobutyl)-5-ethoxy-1-methyl-1H-benzo[d]imidazol-6-yl)-6-(trifluoromethyl)picolinamide ID: ALA4800281
PubChem CID: 162677201
Max Phase: Preclinical
Molecular Formula: C42H47F3N8O9
Molecular Weight: 864.88
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C42H47F3N8O9/c1-5-62-31-23-27-30(22-28(31)50-36(55)26-10-7-11-32(48-26)42(43,44)45)52(4)33(49-27)14-15-41(2,3)40(59)47-17-19-61-21-20-60-18-16-46-25-9-6-8-24-35(25)39(58)53(38(24)57)29-12-13-34(54)51-37(29)56/h6-11,22-23,29,46H,5,12-21H2,1-4H3,(H,47,59)(H,50,55)(H,51,54,56)
Standard InChI Key: NOBOQMWAZRMLTM-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 864.88Molecular Weight (Monoisotopic): 864.3418AlogP: 4.26#Rotatable Bonds: 19Polar Surface Area: 212.18Molecular Species: NEUTRALHBA: 13HBD: 4#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.59CX Basic pKa: 5.56CX LogP: 3.99CX LogD: 3.98Aromatic Rings: 4Heavy Atoms: 62QED Weighted: 0.08Np Likeness Score: -1.15
References 1. Chen Y,Ning Y,Bai G,Tong L,Zhang T,Zhou J,Zhang H,Xie H,Ding J,Duan W. (2021) Design, Synthesis, and Biological Evaluation of IRAK4-Targeting PROTACs., 12 (1.0): [PMID:33488968 ] [10.1021/acsmedchemlett.0c00474 ]
