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4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-((R)-4-(4-(2-(2-(2-(2-(2-((R)-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)ethoxy)ethoxy)ethoxy)acetyl)piperazin-1-yl)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide ID: ALA4763041
PubChem CID: 162660585
Max Phase: Preclinical
Molecular Formula: C68H79ClF3N9O13S3
Molecular Weight: 1419.08
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(C(=O)COCCOCCOCCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
Standard InChI: InChI=1S/C68H79ClF3N9O13S3/c1-67(2)25-23-54(46-11-15-49(69)16-12-46)48(42-67)43-78-30-32-79(33-31-78)51-17-13-47(14-18-51)63(84)76-97(90,91)53-19-20-56(59(41-53)96(88,89)68(70,71)72)74-50(45-95-52-7-4-3-5-8-52)24-27-77-28-34-80(35-29-77)61(83)44-94-40-39-93-38-37-92-36-26-73-57-10-6-9-55-62(57)66(87)81(65(55)86)58-21-22-60(82)75-64(58)85/h3-20,41,50,58,73-74H,21-40,42-45H2,1-2H3,(H,76,84)(H,75,82,85)/t50-,58-/m1/s1
Standard InChI Key: AAJKURLKPBZSFJ-OXVYAUHXSA-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: 1419.08Molecular Weight (Monoisotopic): 1417.4600AlogP: ┄#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 ]
