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)methyl)-1H-1,2,3-triazol-1-yl)ethyl)-acetamide

ID: ALA4224821

Chembl Id: CHEMBL4224821

PubChem CID: 145969648

Max Phase: Preclinical

Molecular Formula: C37H33ClN10O6S

Molecular Weight: 781.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C37H33ClN10O6S/c1-18-19(2)55-37-30(18)32(21-7-9-22(38)10-8-21)40-25(33-44-42-20(3)47(33)37)15-29(50)39-13-14-46-16-23(43-45-46)17-54-27-6-4-5-24-31(27)36(53)48(35(24)52)26-11-12-28(49)41-34(26)51/h4-10,16,25-26H,11-15,17H2,1-3H3,(H,39,50)(H,41,49,51)/t25-,26?/m0/s1

Standard InChI Key:  CBYYXVFBNBBZJH-PMCHYTPCSA-N

Alternative Forms

  1. Parent:

    ALA4224821

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Associated Targets(Human)

BRD4 Tchem Cereblon/DNA damage-binding protein 1/Bromodomain-containing protein 4 (27 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 781.25Molecular Weight (Monoisotopic): 780.1994AlogP: 3.58#Rotatable Bonds: 10
Polar Surface Area: 195.66Molecular Species: NEUTRALHBA: 14HBD: 2
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 4.11CX LogP: 3.01CX LogD: 3.01
Aromatic Rings: 5Heavy Atoms: 55QED Weighted: 0.20Np Likeness Score: -1.19

References

1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source