General Information of the Compound
Compound ID
CP0015072
Compound Name
Adagrasib
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Synonyms
2-((S)-4-(7-(8-Chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile
2-Piperazineacetonitrile, 4-(7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(((2S)-1-methyl-2-pyrrolidinyl)methoxy)pyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2S)-
2326521-71-3
8EOO6HQF8Y
Adagrasib
BCP31538
BS-16211
CHEMBL4594350
CS-0105265
EX-A3258
GTPL10888
HY-130149
Kras G12C inhibitor MRTX849
MFCD32263433
MRTX 849
MRTX-849
SCHEMBL20974691
UNII-8EOO6HQF8Y
compound 20 [PMID: 32250617]
s8884
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Structure
Formula
C32H35ClFN7O2
Molecular Weight
604.13
Canonical SMILES
CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C(F)=C)c1cccc2cccc(Cl)c12
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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
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InChIKey
PEMUGDMSUDYLHU-ZEQRLZLVSA-N
CAS
2326521-71-3
Physicochemical Property
logP
4.73298
Rotatable Bonds
7
Heavy Atom Count
43
Polar Areas
88.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
43

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 138611145
ChEMBL ID
CHEMBL4594350
DrugBank ID
DB15568
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03462, GTPase KRas
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000207 MIA PaCa-2
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000268 NCI-H358
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 10 nM
2 Ki = 3700 nM
Clinical Information about the Compound
Drug 1 ( Adagrasib )
Drug Name Adagrasib
Company Mirati Therapeutics
Indication
Non-small-cell lung cancer
Approved
Non-small-cell lung cancer
Phase 3
Target(s)
KRAS G12C mutant (KRAS G12C)
 Target Info 
Inhibitor