adagrasib   Click here for help

GtoPdb Ligand ID: 10888

Synonyms: compound 20 [PMID: 32250617] | Krazati® | MRTX-849 | MRTX849
Approved drug PDB Ligand
adagrasib is an approved drug (FDA (2022))
Compound class: Synthetic organic
Comment: Adagrasib (MRTX849) is a clinical lead covalent inhibitor of KRASG12C that was designed for anti-cancer potential [2]. It is highly selective as it binds directly to Cys12 of the KRASG12C mutant protein.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 88.83
Molecular weight 603.25
XLogP 5.21
No. Lipinski's rules broken 1
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Canonical SMILES N#CC[C@H]1CN(CCN1C(=O)C(=C)F)c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2
Isomeric SMILES N#CC[C@H]1CN(CCN1C(=O)C(=C)F)c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2
InChI InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2022))
International Nonproprietary Names Click here for help
INN number INN
11519 adagrasib
Synonyms Click here for help
compound 20 [PMID: 32250617] | Krazati® | MRTX-849 | MRTX849
Database Links Click here for help
CAS Registry No. 2326521-71-3 (source: PubChem)
GtoPdb PubChem SID 405560329
PubChem CID 138611145
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UniChem Compound Search for chemical match using the InChIKey PEMUGDMSUDYLHU-ZEQRLZLVSA-N
UniChem Connectivity Search for chemical match using the InChIKey PEMUGDMSUDYLHU-ZEQRLZLVSA-N