2-(3-(2-(((S)-1-((2S,4R)-4-Hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-2-oxoethoxy)propoxy)ethyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo-[4,3-a][1,4]diazepin-6-yl)propanoate

ID: ALA5093148

Chembl Id: CHEMBL5093148

PubChem CID: 166631535

Max Phase: Preclinical

Molecular Formula: C50H61ClN8O8S2

Molecular Weight: 1001.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C(C)C2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H61ClN8O8S2/c1-27-31(5)69-48-40(27)42(34-15-17-36(51)18-16-34)55-41(45-57-56-32(6)59(45)48)28(2)49(64)67-22-21-65-19-10-20-66-25-39(61)54-44(50(7,8)9)47(63)58-24-37(60)23-38(58)46(62)53-29(3)33-11-13-35(14-12-33)43-30(4)52-26-68-43/h11-18,26,28-29,37-38,41,44,60H,10,19-25H2,1-9H3,(H,53,62)(H,54,61)/t28?,29-,37+,38-,41?,44+/m0/s1

Standard InChI Key:  DTDJRDCCPOAQCH-ULBFMDRZSA-N

Alternative Forms

1. Parent:

   

   ALA5093148

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1001.67

Molecular Weight (Monoisotopic): 1000.3742

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References

1. Bond AG, Craigon C, Chan KH, Testa A, Karapetsas A, Fasimoye R, Macartney T, Blow JJ, Alessi DR, Ciulli A..  (2021)  Development of BromoTag: A "Bump-and-Hole"-PROTAC System to Induce Potent, Rapid, and Selective Degradation of Tagged Target Proteins.,  64  (20.0): [PMID:34652918] [10.1021/acs.jmedchem.1c01532]

Source

Source(1):

• Scientific Literature