N-(4-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethoxy)phenyl)-2-(2,3,9-trimethyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide

ID: ALA5279128

Max Phase: Preclinical

Molecular Formula: C46H48N8O9S

Molecular Weight: 889.00

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccccc1)=NC(CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C46H48N8O9S/c1-27-28(2)64-46-39(27)41(30-8-5-4-6-9-30)49-35(42-52-51-29(3)53(42)46)26-38(56)48-31-12-14-32(15-13-31)63-25-24-62-23-22-61-21-20-60-19-18-47-34-11-7-10-33-40(34)45(59)54(44(33)58)36-16-17-37(55)50-43(36)57/h4-15,35-36,47H,16-26H2,1-3H3,(H,48,56)(H,50,55,57)

Standard InChI Key:  XRTPMENFSXFDRM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5279128

    ---

Associated Targets(Human)

BRD4 Tchem von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 (105 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: 889.00Molecular Weight (Monoisotopic): 888.3265AlogP: 5.12#Rotatable Bonds: 19
Polar Surface Area: 204.67Molecular Species: NEUTRALHBA: 15HBD: 3
#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59CX Basic pKa: 4.48CX LogP: 4.55CX LogD: 4.55
Aromatic Rings: 5Heavy Atoms: 64QED Weighted: 0.07Np Likeness Score: -1.01

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source