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2-(2-(2-(4-(2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)piperazin-1-yl)ethoxy)ethoxy)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide ID: ALA5291263
Max Phase: Preclinical
Molecular Formula: C43H50N8O10
Molecular Weight: 838.92
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Standard InChI: InChI=1S/C43H50N8O10/c1-48-24-31(28-9-10-44-23-30(28)41(48)55)27-21-35(58-2)32(36(22-27)59-3)25-50-15-13-49(14-16-50)17-18-60-19-20-61-26-38(53)46-12-11-45-33-6-4-5-29-39(33)43(57)51(42(29)56)34-7-8-37(52)47-40(34)54/h4-6,9-10,21-24,34,45H,7-8,11-20,25-26H2,1-3H3,(H,46,53)(H,47,52,54)
Standard InChI Key: RMBNUDOJPQLHMV-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: 838.92Molecular Weight (Monoisotopic): 838.3650AlogP: 1.40#Rotatable Bonds: 18Polar Surface Area: 202.97Molecular Species: NEUTRALHBA: 15HBD: 3#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.59CX Basic pKa: 7.16CX LogP: 0.00CX LogD: -0.22Aromatic Rings: 4Heavy Atoms: 61QED Weighted: 0.10Np Likeness Score: -0.75
References 1. Zoppi V, Hughes SJ, Maniaci C, Testa A, Gmaschitz T, Wieshofer C, Koegl M, Riching KM, Daniels DL, Spallarossa A, Ciulli A.. (2019) Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7., 62 (2): [PMID:30540463 ] [10.1021/acs.jmedchem.8b01413 ]