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N-(4-(Chlorodifluoromethoxy)phenyl)-6-((3R)-3-(4-(1-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)butanamido)pyrrolidin-1-yl)-5-(1H-pyrazol-3-yl)-nicotinamide ID: ALA4648890
PubChem CID: 156020760
Max Phase: Preclinical
Molecular Formula: C41H39ClF2N12O7
Molecular Weight: 885.29
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCn4cc(CCCC(=O)N[C@@H]5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6cc[nH]n6)C5)nn4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C41H39ClF2N12O7/c42-41(43,44)63-27-9-7-24(8-10-27)49-37(59)23-19-29(30-13-15-47-52-30)36(46-20-23)54-17-14-25(21-54)48-33(57)6-1-3-26-22-55(53-51-26)18-16-45-31-5-2-4-28-35(31)40(62)56(39(28)61)32-11-12-34(58)50-38(32)60/h2,4-5,7-10,13,15,19-20,22,25,32,45H,1,3,6,11-12,14,16-18,21H2,(H,47,52)(H,48,57)(H,49,59)(H,50,58,60)/t25-,32?/m1/s1
Standard InChI Key: KHHQVHBDTLVQLY-LYYPKXFYSA-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: 885.29Molecular Weight (Monoisotopic): 884.2721AlogP: 3.71#Rotatable Bonds: 16Polar Surface Area: 238.53Molecular Species: NEUTRALHBA: 14HBD: 5#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.59CX Basic pKa: 4.98CX LogP: 4.19CX LogD: 4.19Aromatic Rings: 5Heavy Atoms: 63QED Weighted: 0.07Np Likeness Score: -1.61
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 ]
