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2-((5-Chloro-2-((4-(4-(9-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-9-oxononyl)piperazin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide ID: ALA5186599
PubChem CID: 168278893
Max Phase: Preclinical
Molecular Formula: C45H51ClN10O7
Molecular Weight: 879.42
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
Standard InChI: InChI=1S/C45H51ClN10O7/c1-47-41(59)29-12-8-9-14-32(29)50-40-31(46)27-48-45(53-40)51-33-18-17-28(26-36(33)63-2)55-24-22-54(23-25-55)21-10-6-4-3-5-7-16-37(57)49-34-15-11-13-30-39(34)44(62)56(43(30)61)35-19-20-38(58)52-42(35)60/h8-9,11-15,17-18,26-27,35H,3-7,10,16,19-25H2,1-2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)
Standard InChI Key: VNYWXAMJQYWVAE-UHFFFAOYSA-N
Molfile:
RDKit 2D
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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: 879.42Molecular Weight (Monoisotopic): 878.3631AlogP: 5.88#Rotatable Bonds: 18Polar Surface Area: 207.30Molecular Species: NEUTRALHBA: 13HBD: 5#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 5#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.55CX Basic pKa: 8.49CX LogP: 7.33CX LogD: 6.21Aromatic Rings: 4Heavy Atoms: 63QED Weighted: 0.06Np Likeness Score: -1.15
References 1. Sun Y, Wang R, Sun Y, Wang L, Xue Y, Wang J, Wu T, Yin W, Qin Q, Sun Y, Zhao D, Cheng M.. (2022) Identification of novel and potent PROTACs targeting FAK for non-small cell lung cancer: Design, synthesis, and biological study., 237 [PMID:35486993 ] [10.1016/j.ejmech.2022.114373 ]