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MRTX849

CAT: 1410-M21642-01Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M21642-01Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MRTX849 is a potent selective and covalent KRASG12C inhibitor with potential antineoplastic activity.selectively modifies mutant cysteine 12 in GDP-bound KRASG12C and inhibits KRAS-dependent signaling.
CAS Number
2326521-71-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
604.12
Molecular Formula
C32H35ClFN7O2
Notes
Research use only, not for human use.
Receptor
KRAS G12C

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

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