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N-(2-Chloro-6-methylphenyl)-2-((6-(4-(4-(1-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)butanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide ID: ALA4644131
PubChem CID: 156018018
Max Phase: Preclinical
Molecular Formula: C41H42ClN13O6S
Molecular Weight: 880.39
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(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)n1
Standard InChI: InChI=1S/C41H42ClN13O6S/c1-23-6-3-9-27(42)36(23)49-38(59)30-21-44-41(62-30)47-31-20-32(46-24(2)45-31)52-16-18-53(19-17-52)34(57)11-4-7-25-22-54(51-50-25)15-14-43-28-10-5-8-26-35(28)40(61)55(39(26)60)29-12-13-33(56)48-37(29)58/h3,5-6,8-10,20-22,29,43H,4,7,11-19H2,1-2H3,(H,49,59)(H,48,56,58)(H,44,45,46,47)
Standard InChI Key: UDYKDIVYTSSTMR-UHFFFAOYSA-N
Molfile:
RDKit 2D
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10.4256 -9.6113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.5470 -13.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8369 -13.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.1310 -12.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.3291 -12.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5793 -11.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.0384 -13.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8593 -13.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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15.8502 -12.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0352 -12.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0772 -12.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6293 -14.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5792 -14.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1608 -0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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: 880.39Molecular Weight (Monoisotopic): 879.2790AlogP: 3.98#Rotatable Bonds: 14Polar Surface Area: 229.64Molecular Species: BASEHBA: 16HBD: 4#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 8.49CX Basic pKa: 10.16CX LogP: 4.32CX LogD: 4.24Aromatic Rings: 5Heavy Atoms: 62QED Weighted: 0.12Np Likeness Score: -1.77
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 ]
