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N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-(4-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)glycyl)piperazin-1-yl)propoxy)quinazolin-6-yl)acrylamide ID: ALA4879238
PubChem CID: 156058928
Max Phase: Preclinical
Molecular Formula: C39H37ClFN9O7
Molecular Weight: 798.23
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Standard InChI: InChI=1S/C39H37ClFN9O7/c1-2-32(51)46-29-18-24-28(43-21-44-36(24)45-22-7-8-26(41)25(40)17-22)19-31(29)57-16-4-11-48-12-14-49(15-13-48)34(53)20-42-27-6-3-5-23-35(27)39(56)50(38(23)55)30-9-10-33(52)47-37(30)54/h2-3,5-8,17-19,21,30,42H,1,4,9-16,20H2,(H,46,51)(H,43,44,45)(H,47,52,54)
Standard InChI Key: CNJATHSQDNDLIM-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Associated Targets(non-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: 798.23Molecular Weight (Monoisotopic): 797.2489AlogP: 3.72#Rotatable Bonds: 13Polar Surface Area: 195.27Molecular Species: NEUTRALHBA: 12HBD: 4#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.54CX Basic pKa: 6.86CX LogP: 3.03CX LogD: 2.93Aromatic Rings: 4Heavy Atoms: 57QED Weighted: 0.09Np Likeness Score: -1.34
References 1. Qu X, Liu H, Song X, Sun N, Zhong H, Qiu X, Yang X, Jiang B.. (2021) Effective degradation of EGFRL858R+T790M mutant proteins by CRBN-based PROTACs through both proteosome and autophagy/lysosome degradation systems., 218 [PMID:33773286 ] [10.1016/j.ejmech.2021.113328 ]
