Products for Research Use Only
RegisterLogin

Adagrasib

CAT: 0931-T8369-01Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T8369-01Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
2326521-71-3
Target
Kras, Ras
Related Pathways
MAPK, GPCR/G Protein
Purity
0.999
Bioactivity
Adagrasib (MRTX849) is an orally active and selective covalent inhibitor of KRAS G12C. Adagrasib binds to the GDP state of the inactive conformation of KRAS G12C and inhibits KRAS and its downstream signaling. Adagrasib exhibits inhibitory activity against KRAS G12C mutant tumors.
Smiles
CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C(F)=C)c1cccc2cccc(Cl)c12
Molecular Formula
C32H35ClFN7O2
Molecular Weight
604.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Adagrasib

Adagrasib (MRTX849) is an oral, small-molecule KRAS inhibitor developed by Mirati Therapeutics. KRAS mutations are highly common in cancer and account for approximately 85% of all RAS family mutations.

CAS Number2326521-71-3
PubChem CID138611145
IUPAC Name2-[(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
Molecular FormulaC32H35ClFN7O2
Molecular Weight604.1
XLogP5
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity1060
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
Chemical Structure
2D Structure
2D structure of Adagrasib
CAS: 2326521-71-3
CID: 138611145
Formula: C32H35ClFN7O2
MW: 604.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.1
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass603.2524792
Monoisotopic Mass603.2524792
Topological Polar Surface Area88.8 Ų
Heavy Atom Count43
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-130149-01Adagrasib
S8884-100mgAdagrasib (MRTX849)
AR-A08098-01Adagrasib-13CD3
CS-O-59031Adagrasib-d6
CS-O-59030Adagrasib-d3
CS-O-58770Adagrasib-d5
A16482-100Adagrasib (MRTX849) 100mg
A16482-500Adagrasib (MRTX849) 500mg
A16482-50Adagrasib (MRTX849) 50mg
A16482-5Adagrasib (MRTX849) 5mg

Popular Products