(S)-13-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-14,14-dimethyl-11-oxo-3,6,9-trioxa-12-azapentadecyl 2-((S)-4-(4-hlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

ID: ALA5081695

Chembl Id: CHEMBL5081695

PubChem CID: 166627875

Max Phase: Preclinical

Molecular Formula: C49H59ClN8O9S2

Molecular Weight: 1003.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=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/C49H59ClN8O9S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)53-37(45-56-55-31(4)58(45)48)23-40(61)67-21-20-65-17-16-64-18-19-66-26-39(60)54-44(49(5,6)7)47(63)57-25-36(59)22-38(57)46(62)51-24-32-8-10-34(11-9-32)43-29(2)52-27-68-43/h8-15,27,36-38,44,59H,16-26H2,1-7H3,(H,51,62)(H,54,60)/t36-,37+,38+,44-/m1/s1

Standard InChI Key:  HZTRWCKQNKXISW-PYNGZGNASA-N

Alternative Forms

1. Parent:

   

   ALA5081695

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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: 1003.64

Molecular Weight (Monoisotopic): 1002.3535

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References

1. Klein VG, Bond AG, Craigon C, Lokey RS, Ciulli A..  (2021)  Amide-to-Ester Substitution as a Strategy for Optimizing PROTAC Permeability and Cellular Activity.,  64  (24.0): [PMID:34881891] [10.1021/acs.jmedchem.1c01496]

Source

Source(1):

• Scientific Literature