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N-(2-Chloro-6-methylphenyl)-2-((6-(4-(4-(1-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)butanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide ID: ALA4644145
PubChem CID: 156018204
Max Phase: Preclinical
Molecular Formula: C43H46ClN13O7S
Molecular Weight: 924.44
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCc3cn(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)n1
Standard InChI: InChI=1S/C43H46ClN13O7S/c1-25-6-3-9-29(44)38(25)51-40(61)32-23-46-43(65-32)49-33-22-34(48-26(2)47-33)54-15-17-55(18-16-54)36(59)11-4-7-27-24-56(53-52-27)19-21-64-20-14-45-30-10-5-8-28-37(30)42(63)57(41(28)62)31-12-13-35(58)50-39(31)60/h3,5-6,8-10,22-24,31,45H,4,7,11-21H2,1-2H3,(H,51,61)(H,50,58,60)(H,46,47,48,49)
Standard InChI Key: VCNRYEXPDDIZFJ-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: 924.44Molecular Weight (Monoisotopic): 923.3052AlogP: 3.99#Rotatable Bonds: 17Polar Surface Area: 238.87Molecular Species: BASEHBA: 17HBD: 4#RO5 Violations: 2HBA (Lipinski): 20HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 8.49CX Basic pKa: 10.16CX LogP: 4.20CX LogD: 4.12Aromatic Rings: 5Heavy Atoms: 65QED Weighted: 0.08Np Likeness Score: -1.79
References 1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y.. (2020) Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects., 63 (15): [PMID:32657579 ] [10.1021/acs.jmedchem.0c00967 ]
