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7-(5-((4-(4-(N,N-dimethylsulfamoyl)piperazin-1-yl)phenoxy)methyl)-1,3-dimethyl-1H-pyrazol-4-yl)-N-(4-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)acetamido)butyl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxamide ID: ALA4462391
PubChem CID: 155529075
Max Phase: Preclinical
Molecular Formula: C65H75N11O12S
Molecular Weight: 1234.45
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(CCN3CCOCC3)c12
Standard InChI: InChI=1S/C65H75N11O12S/c1-43-58(53(71(4)69-43)41-87-46-24-22-45(23-25-46)73-31-33-74(34-32-73)89(83,84)70(2)3)50-17-10-16-48-49(19-12-38-86-54-20-9-14-44-13-5-6-15-47(44)54)61(75(60(48)50)35-30-72-36-39-85-40-37-72)63(80)67-29-8-7-28-66-57(78)42-88-55-21-11-18-51-59(55)65(82)76(64(51)81)52-26-27-56(77)68-62(52)79/h5-6,9-11,13-18,20-25,52H,7-8,12,19,26-42H2,1-4H3,(H,66,78)(H,67,80)(H,68,77,79)
Standard InChI Key: ROLXFVDPQJDNSA-UHFFFAOYSA-N
Molfile:
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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: 1234.45Molecular Weight (Monoisotopic): 1233.5317AlogP: ┄#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. Papatzimas JW, Gorobets E, Maity R, Muniyat MI, MacCallum JL, Neri P, Bahlis NJ, Derksen DJ.. (2019) From Inhibition to Degradation: Targeting the Antiapoptotic Protein Myeloid Cell Leukemia 1 (MCL1)., 62 (11): [PMID:31117518 ] [10.1021/acs.jmedchem.9b00455 ]
