N1-(1-((2R,4S)-4-hydroxy-2-(((R)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)-N8-(4'-(2-propylhydrazinecarbonyl)-[1,1'-biphenyl]-4-yl)octanediamide

ID: ALA5290643

Max Phase: Preclinical

Molecular Formula: C47H61N7O6S

Molecular Weight: 852.12

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCNNC(=O)c1ccc(-c2ccc(NC(=O)CCCCCCC(=O)NC(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)N[C@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1

Standard InChI:  InChI=1S/C47H61N7O6S/c1-7-26-49-53-44(58)36-20-16-33(17-21-36)34-22-24-37(25-23-34)51-40(56)12-10-8-9-11-13-41(57)52-43(47(4,5)6)46(60)54-28-38(55)27-39(54)45(59)50-30(2)32-14-18-35(19-15-32)42-31(3)48-29-61-42/h14-25,29-30,38-39,43,49,55H,7-13,26-28H2,1-6H3,(H,50,59)(H,51,56)(H,52,57)(H,53,58)/t30-,38+,39-,43?/m1/s1

Standard InChI Key:  INXGMIWEZJNJOA-OOZFAGFISA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5290643

    ---

Associated Targets(Human)

HDAC3 Tclin VHL/Histone deacetylase 3 (77 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: 852.12Molecular Weight (Monoisotopic): 851.4404AlogP: 7.08#Rotatable Bonds: 19
Polar Surface Area: 181.86Molecular Species: NEUTRALHBA: 9HBD: 6
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 6#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.56CX Basic pKa: 3.86CX LogP: 5.43CX LogD: 5.43
Aromatic Rings: 4Heavy Atoms: 61QED Weighted: 0.04Np Likeness Score: -0.69

References

1. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source