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MRTX-1257

CAT: 0931-T16143-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T16143-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2206736-04-9
Target
Ras, Kras
Related Pathways
GPCR/G Protein, MAPK
Purity
0.9907
Bioactivity
MRTX-1257 is a selective, irreversible, and covalent inhibitor of KRAS G12C with an IC50 of 900 pM for KRAS-dependent ERK phosphorylation in H358 cells. MRTX-1257 demonstrated 31% bioavailability in the mouse, with free fraction exposures well above cellular potency, and 77% target engagement in a PK/PD experiment.
Smiles
CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C=C)c1cccc2cccc(C)c12
Molecular Formula
C33H39N7O2
Molecular Weight
565.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-((S)-1-Acryloyl-4-(7-(8-methylnaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile
CAS Number2206736-04-9
PubChem CID134326084
IUPAC Name2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
Molecular FormulaC33H39N7O2
Molecular Weight565.7
XLogP4.5
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1000
SMILES
CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN([C@H](C5)CC#N)C(=O)C=C)OC[C@@H]6CCCN6C
InChI
InChI=1S/C33H39N7O2/c1-4-30(41)40-19-18-39(20-25(40)13-15-34)32-27-14-17-38(29-12-6-10-24-9-5-8-23(2)31(24)29)21-28(27)35-33(36-32)42-22-26-11-7-16-37(26)3/h4-6,8-10,12,25-26H,1,7,11,13-14,16-22H2,2-3H3/t25-,26-/m0/s1
InChIKey
YRYQLVCTQFBRLD-UIOOFZCWSA-N
Chemical Structure
2D Structure
2D structure of 2-((S)-1-Acryloyl-4-(7-(8-methylnaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile
CAS: 2206736-04-9
CID: 134326084
Formula: C33H39N7O2
MW: 565.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.7
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass565.31652351
Monoisotopic Mass565.31652351
Topological Polar Surface Area88.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity1000
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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