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MRTX1133

CAT: 0127-BUP07972-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07972-06Size:200 mg
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CAS Number
2621928-55-8
Purity
=95%
Smiles
Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2C[C@@H]3CC[C@H](C2)N3)c2c(C#C)c(F)ccc2c1

Chemical Information

Mrtx-1133

KRAS G12D Inhibitor MRTX1133 is an orally bioavailable reversible inhibitor of the oncogenic KRAS substitution mutation G12D, with potential antineoplastic activity. Upon oral administration, KRAS G12D inhibitor MRTX1133 specifically targets and noncovalently binds to KRAS G12D. This prevents KRAS G12D-mediated signaling and activation of downstream survival pathways. This leads to an inhibition of the growth of tumor cells that overexpress KRAS G12D. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell proliferation, invasion, and metastasis.

CAS Number2621928-55-8
PubChem CID156124857
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
Molecular FormulaC33H31F3N6O2
Molecular Weight600.6
XLogP5.2
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1100
SMILES
C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F
InChI
InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m1/s1
InChIKey
SCLLZBIBSFTLIN-IFMUVJFISA-N
Chemical Structure
2D Structure
2D structure of Mrtx-1133
CAS: 2621928-55-8
CID: 156124857
Formula: C33H31F3N6O2
MW: 600.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass600.24605874
Monoisotopic Mass600.24605874
Topological Polar Surface Area86.6 Ų
Heavy Atom Count44
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A24519-50MRTX1133 50mg

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