(2S,4R)-1-((19S)-1-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-20,20-dimethyl-2,17-dioxo-6,9,12,15-tetraoxa-3,18-diazahenicosanecarbonyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4227226

Chembl Id: CHEMBL4227226

PubChem CID: 124201823

Max Phase: Preclinical

Molecular Formula: C51H64ClN9O9S2

Molecular Weight: 1046.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C51H64ClN9O9S2/c1-30-32(3)72-50-43(30)44(35-12-14-37(52)15-13-35)56-39(47-59-58-33(4)61(47)50)25-41(63)53-16-17-67-18-19-68-20-21-69-22-23-70-28-42(64)57-46(51(5,6)7)49(66)60-27-38(62)24-40(60)48(65)54-26-34-8-10-36(11-9-34)45-31(2)55-29-71-45/h8-15,29,38-40,46,62H,16-28H2,1-7H3,(H,53,63)(H,54,65)(H,57,64)/t38-,39+,40+,46-/m1/s1

Standard InChI Key:  LSELSHXLKGXPPF-BOBBFQORSA-N

Alternative Forms

1. Parent:

   

   ALA4227226

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1046.71

Molecular Weight (Monoisotopic): 1045.3957

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References

1. Chan KH, Zengerle M, Testa A, Ciulli A..  (2018)  Impact of Target Warhead and Linkage Vector on Inducing Protein Degradation: Comparison of Bromodomain and Extra-Terminal (BET) Degraders Derived from Triazolodiazepine (JQ1) and Tetrahydroquinoline (I-BET726) BET Inhibitor Scaffolds.,  61  (2): [PMID:28595007] [10.1021/acs.jmedchem.6b01912]

Source

Source(1):

• Scientific Literature