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(4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentyl]-(4-chlorophenyl)sulfonylamino]acetyl]amino]-3-phenylpropyl]methylsulfonylamino]acetyl]amino]-5-[(6S,12S)-12-(4-aminobutyl)-14-[2-[[(1S)-1-[[[2-[[(1S)-2-[(2-amino-2-oxoethyl)methylsulfonylamino]-1-methyl-ethyl]amino]-2-oxoethyl]isobutylsulfonylamino]methyl]-3-methylbutyl]amino]-2-oxoethyl]-6-(1H-indol-3-ylmethyl)-8-methylsulfonyl-1,1,4,10,15,15-hexaoxo-1lambda6,15lambda6-dithia-2,5,8,11,14-pentazacyclotricos-18-en-2-yl]pentanoic acid

main product photo

ID: ALA4474794

PubChem CID: 155537056

Max Phase: Preclinical

Molecular Formula: C83H134ClN17O24S7

Molecular Weight: 2014.00

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C83H134ClN17O24S7/c1-59(2)39-69(89-63(8)102)50-101(132(124,125)73-33-30-66(84)31-34-73)57-82(109)93-71(41-64-25-17-16-18-26-64)47-96(127(10,114)115)53-79(106)91-68(32-35-83(110)111)46-99-56-81(108)94-72(42-65-43-87-75-29-20-19-28-74(65)75)48-97(128(11,116)117)52-78(105)90-67(27-21-22-36-85)45-98(129(118,119)37-23-14-12-13-15-24-38-130(99,120)121)55-80(107)92-70(40-60(3)4)49-100(131(122,123)58-61(5)6)54-77(104)88-62(7)44-95(51-76(86)103)126(9,112)113/h12,14,16-20,25-26,28-31,33-34,43,59-62,67-72,87H,13,15,21-24,27,32,35-42,44-58,85H2,1-11H3,(H2,86,103)(H,88,104)(H,89,102)(H,90,105)(H,91,106)(H,92,107)(H,93,109)(H,94,108)(H,110,111)/b14-12+/t62-,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key:  KBUFEZZQKFCQEP-SGNBYVAPSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4474794

    ---

Associated Targets(Human)

MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Tumour suppressor p53/oncoprotein Mdm2 (2075 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDM4 Tchem Protein Mdm4 (729 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

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2014.00Molecular Weight (Monoisotopic): 2011.7521AlogP: ┄#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. Sang P, Shi Y, Lu J, Chen L, Yang L, Borcherds W, Abdulkadir S, Li Q, Daughdrill G, Chen J, Cai J..  (2020)  α-Helix-Mimicking Sulfono-γ-AApeptide Inhibitors for p53-MDM2/MDMX Protein-Protein Interactions.,  63  (3): [PMID:31971801] [10.1021/acs.jmedchem.9b00993]

Source

Source(1):

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