2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]-riazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-(4-((2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)methyl)-1H-1,2,3-triazol-1-yl)ethyl)acetamide

ID: ALA4225069

Chembl Id: CHEMBL4225069

PubChem CID: 145968049

Max Phase: Preclinical

Molecular Formula: C41H41ClN10O8S

Molecular Weight: 869.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C41H41ClN10O8S/c1-22-23(2)61-41-34(22)36(25-7-9-26(42)10-8-25)44-29(37-48-46-24(3)51(37)41)19-33(54)43-13-14-50-20-27(47-49-50)21-59-16-15-58-17-18-60-31-6-4-5-28-35(31)40(57)52(39(28)56)30-11-12-32(53)45-38(30)55/h4-10,20,29-30H,11-19,21H2,1-3H3,(H,43,54)(H,45,53,55)/t29-,30?/m0/s1

Standard InChI Key:  QDKBKEFTDKCTPJ-UFXYQILXSA-N

Alternative Forms

  1. Parent:

    ALA4225069

    ---

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: 869.36Molecular Weight (Monoisotopic): 868.2518AlogP: 3.61#Rotatable Bonds: 16
Polar Surface Area: 214.12Molecular Species: NEUTRALHBA: 16HBD: 2
#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59CX Basic pKa: 4.11CX LogP: 2.92CX LogD: 2.92
Aromatic Rings: 5Heavy Atoms: 61QED Weighted: 0.11Np Likeness Score: -1.17

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