(2R,4S)-1-((S)-20-(tert-Butyl)-1-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)-1,18-dioxo-3-oxa-2,7,19-triazahenicosan-21-oyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)-ethyl)pyrrolidine-2-carboxamide

ID: ALA4446127

Chembl Id: CHEMBL4446127

PubChem CID: 155518298

Max Phase: Preclinical

Molecular Formula: C50H65F3IN7O6S

Molecular Weight: 1076.08

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)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H65F3IN7O6S/c1-31(33-16-18-34(19-17-33)45-32(2)56-30-68-45)57-48(65)41-28-36(62)29-61(41)49(66)46(50(3,4)5)59-42(63)15-12-10-8-6-7-9-11-13-24-55-25-14-26-67-60-47(64)37-21-22-38(51)43(53)44(37)58-40-23-20-35(54)27-39(40)52/h16-23,27,30-31,36,41,46,55,58,62H,6-15,24-26,28-29H2,1-5H3,(H,57,65)(H,59,63)(H,60,64)/t31-,36-,41+,46+/m0/s1

Standard InChI Key:  KCBAMQOKOLXLOX-VSTLBBQHSA-N

Alternative Forms

1. Parent:

   

   ALA4446127

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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: 1076.08

Molecular Weight (Monoisotopic): 1075.3714

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References

1. Wei J, Hu J, Wang L, Xie L, Jin MS, Chen X, Liu J, Jin J..  (2019)  Discovery of a First-in-Class Mitogen-Activated Protein Kinase Kinase 1/2 Degrader.,  62  (23): [PMID:31730343] [10.1021/acs.jmedchem.9b01528]

Source

Source(1):

• Scientific Literature