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N1-(2-(((E)-4-((2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)amino)-4-oxobut-2-en-1-yl)(methyl)amino)ethyl)-N8-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)-N1-methyloctanediamide ID: ALA5204884
PubChem CID: 168294217
Max Phase: Preclinical
Molecular Formula: C63H85N13O7S
Molecular Weight: 1168.52
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Standard InChI: InChI=1S/C63H85N13O7S/c1-42-58(84-41-66-42)44-26-24-43(25-27-44)38-65-60(81)53-35-45(77)39-76(53)61(82)59(63(2,3)4)70-56(79)21-14-12-13-15-23-57(80)74(9)34-32-72(7)30-18-22-55(78)67-49-36-50(54(83-11)37-52(49)73(8)33-31-71(5)6)69-62-64-29-28-48(68-62)47-40-75(10)51-20-17-16-19-46(47)51/h16-20,22,24-29,36-37,40-41,45,53,59,77H,12-15,21,23,30-35,38-39H2,1-11H3,(H,65,81)(H,67,78)(H,70,79)(H,64,68,69)/b22-18+/t45-,53+,59-/m1/s1
Standard InChI Key: BHWDRQOZBAXOIL-YABATYFBSA-N
Molfile:
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 1168.52Molecular Weight (Monoisotopic): 1167.6416AlogP: ┄#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. 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 ]
