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(2S,4R)-1-((S)-2-(11-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-11-oxoundecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide ID: ALA4529558
PubChem CID: 145996533
Product Number: M612087, Order Now?
Max Phase: Preclinical
Molecular Formula: C55H71ClFN9O7S
Molecular Weight: 1056.75
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
Standard InChI: InChI=1S/C55H71ClFN9O7S/c1-36-50(74-35-61-36)38-18-16-37(17-19-38)32-58-53(70)45-29-40(67)33-66(45)54(71)51(55(2,3)4)63-48(68)14-11-9-7-6-8-10-12-15-49(69)65-25-23-64(24-26-65)22-13-27-73-47-30-41-44(31-46(47)72-5)59-34-60-52(41)62-39-20-21-43(57)42(56)28-39/h16-21,28,30-31,34-35,40,45,51,67H,6-15,22-27,29,32-33H2,1-5H3,(H,58,70)(H,63,68)(H,59,60,62)/t40-,45+,51-/m1/s1
Standard InChI Key: HLFLODKZIGYHNR-LTEFSYCBSA-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: 1056.75Molecular Weight (Monoisotopic): 1055.4870AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Cheng M, Yu X, Lu K, Xie L, Wang L, Meng F, Han X, Chen X, Liu J, Xiong Y, Jin J.. (2020) Discovery of Potent and Selective Epidermal Growth Factor Receptor (EGFR) Bifunctional Small-Molecule Degraders., 63 (3): [PMID:31895569 ] [10.1021/acs.jmedchem.9b01566 ] 2. Yu X, Cheng M, Lu K, Shen Y, Zhong Y, Liu J, Xiong Y, Jin J.. (2022) Exploring Degradation of Mutant and Wild-Type Epidermal Growth Factor Receptors Induced by Proteolysis-Targeting Chimeras., 65 (12.0): [PMID:35675209 ] [10.1021/acs.jmedchem.2c00345 ] 3. Zhao HY, Wang HP, Mao YZ, Zhang H, Xin M, Xi XX, Lei H, Mao S, Li DH, Zhang SQ.. (2022) Discovery of Potent PROTACs Targeting EGFR Mutants through the Optimization of Covalent EGFR Ligands., 65 (6.0): [PMID:35254067 ] [10.1021/acs.jmedchem.1c01827 ]