2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-((4-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)butyl)amino)-2-oxoethyl)acetamide

ID: ALA5273775

Max Phase: Preclinical

Molecular Formula: C38H37ClN8O7S

Molecular Weight: 785.28

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)41-18-30(50)40-15-4-5-16-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,50)(H,41,49)(H,43,48,51)/t25-,26?/m0/s1

Standard InChI Key:  DZBLWYQPZXUQGG-PMCHYTPCSA-N

Molfile:  

 
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Alternative Forms

  1. Parent:

    ALA5273775

    ---

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: 785.28Molecular Weight (Monoisotopic): 784.2194AlogP: 3.68#Rotatable Bonds: 12
Polar Surface Area: 194.05Molecular Species: NEUTRALHBA: 12HBD: 3
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.54CX Basic pKa: 4.31CX LogP: 2.63CX LogD: 2.63
Aromatic Rings: 4Heavy Atoms: 55QED Weighted: 0.14Np Likeness Score: -0.92

References

1. Bhela IP, Ranza A, Balestrero FC, Serafini M, Aprile S, Di Martino RMC, Condorelli F, Pirali T..  (2022)  A Versatile and Sustainable Multicomponent Platform for the Synthesis of Protein Degraders: Proof-of-Concept Application to BRD4-Degrading PROTACs.,  65  (22.0): [PMID:36323630] [10.1021/acs.jmedchem.2c01218]

Source