Details of the Drug

General Information of Drug (ID: DMDV4EP)

Drug Name
Adagrasib
Synonyms
2326521-71-3; MRTX-849; UNII-8EOO6HQF8Y; 8EOO6HQF8Y; 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; CHEMBL4594350; SCHEMBL20974691; GTPL10888; Kras G12C inhibitor MRTX849; BCP31538; EX-A3258; MRTX-849; MRTX 849; MFCD32263433; s8884; compound 20 [PMID: 32250617]; BS-16211; HY-130149; CS-0105265; 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)-
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25 Approved [1]
Affected Organisms
Humans and other mammals
ATC Code
L01XX77: Adagrasib
L01XX: Other antineoplastic agents
L01X: OTHER ANTINEOPLASTIC AGENTS
L01: ANTINEOPLASTIC AGENTS
L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 604.1
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C32H35ClFN7O2
IUPAC Name
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Canonical SMILES
CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F
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
InChIKey
PEMUGDMSUDYLHU-ZEQRLZLVSA-N
Cross-matching ID
PubChem CID
138611145
ChEBI ID
CHEMBL4594350
CAS Number
2326521-71-3
UNII
8EOO6HQF8Y
DrugBank ID
DB15568
TTD ID
DUQV41
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
KRAS G12C mutant (KRAS G12C) TT3LH46 RASK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 FDA Approved Drug Products from FDA Official Website. 2022. Application Number: 216340.
2 Clinical pipeline report, company report or official report of Mirati Therapeutics.