2-(2-(2-(4-(2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)piperazin-1-yl)ethoxy)ethoxy)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide

ID: ALA5291263

Max Phase: Preclinical

Molecular Formula: C43H50N8O10

Molecular Weight: 838.92

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C43H50N8O10/c1-48-24-31(28-9-10-44-23-30(28)41(48)55)27-21-35(58-2)32(36(22-27)59-3)25-50-15-13-49(14-16-50)17-18-60-19-20-61-26-38(53)46-12-11-45-33-6-4-5-29-39(33)43(57)51(42(29)56)34-7-8-37(52)47-40(34)54/h4-6,9-10,21-24,34,45H,7-8,11-20,25-26H2,1-3H3,(H,46,53)(H,47,52,54)

Standard InChI Key:  RMBNUDOJPQLHMV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5291263

    ---

Associated Targets(Human)

A204 (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EOL1 (427 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD9 Tchem Cereblon/Bromodomain-containing protein 9 (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD7 Tchem Cereblon/Bromodomain-containing protein 7 (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 838.92Molecular Weight (Monoisotopic): 838.3650AlogP: 1.40#Rotatable Bonds: 18
Polar Surface Area: 202.97Molecular Species: NEUTRALHBA: 15HBD: 3
#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 7.16CX LogP: 0.00CX LogD: -0.22
Aromatic Rings: 4Heavy Atoms: 61QED Weighted: 0.10Np Likeness Score: -0.75

References

1. Zoppi V, Hughes SJ, Maniaci C, Testa A, Gmaschitz T, Wieshofer C, Koegl M, Riching KM, Daniels DL, Spallarossa A, Ciulli A..  (2019)  Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7.,  62  (2): [PMID:30540463] [10.1021/acs.jmedchem.8b01413]

Source