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(2S,4R)-1-((S)-2-(9-(((R)-3-(4-(N-(4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-4-(phenylthio)butyl)(methyl)amino)nonanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide ID: ALA4788454
PubChem CID: 162668999
Max Phase: Preclinical
Molecular Formula: C76H97ClF3N9O9S4
Molecular Weight: 1501.38
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCN(C)CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1
Standard InChI: InChI=1S/C76H97ClF3N9O9S4/c1-51(53-21-23-55(24-22-53)69-52(2)81-50-100-69)82-72(93)66-44-61(90)48-89(66)73(94)70(74(3,4)5)84-68(91)20-16-11-9-10-12-17-38-86(8)39-36-59(49-99-62-18-14-13-15-19-62)83-65-34-33-63(45-67(65)101(95,96)76(78,79)80)102(97,98)85-71(92)56-27-31-60(32-28-56)88-42-40-87(41-43-88)47-57-46-75(6,7)37-35-64(57)54-25-29-58(77)30-26-54/h13-15,18-19,21-34,45,50-51,59,61,66,70,83,90H,9-12,16-17,20,35-44,46-49H2,1-8H3,(H,82,93)(H,84,91)(H,85,92)/t51-,59+,61+,66-,70+/m0/s1
Standard InChI Key: QGIHCDHERIYZCE-WTFVIAODSA-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 The page will load shortly, Thanks for your patience!
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References The page will load shortly, Thanks for your patience!
Calculated Properties Molecular Weight: 1501.38Molecular Weight (Monoisotopic): 1499.5933AlogP: ┄#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. Zhang X,Thummuri D,Liu X,Hu W,Zhang P,Khan S,Yuan Y,Zhou D,Zheng G. (2020) Discovery of PROTAC BCL-X degraders as potent anticancer agents with low on-target platelet toxicity., 192 [PMID:32145645 ] [10.1016/j.ejmech.2020.112186 ]