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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

Alternative Forms

  1. Parent:

    ALA4788454

    ---

Associated Targets(Human)

MOLT-4 (49676 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL2L1 Tchem VHL/Bcl-2-like protein 1 (67 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL2 Tclin VHL/Apoptosis regulator Bcl-2 (38 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

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]

Source