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Pan-KRAS-IN-15

CAT: 0931-T87100-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87100-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3034052-52-0
Target
Ras, Kras
Related Pathways
GPCR/G Protein, MAPK
Bioactivity
Pan-KRAS-IN-15 (compound 58) is a pan-KRAS inhibitor used in pancreatic cancer research [1].
Smiles
C(#CC)C=1C=2C(=NC(OC[C@@]34N(C[C@H](F)C3)CCC4)=NC2C(F)=C(N1)C=5C6=C(C=C(O)C5)C=CC(F)=C6CC)N7CC8NC(C7)CC8
Molecular Formula
C36H37F3N6O2
Molecular Weight
642.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

pan-KRAS-IN-15
CAS Number3034052-52-0
PubChem CID171714246
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]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
Molecular FormulaC36H37F3N6O2
Molecular Weight642.7
XLogP6.5
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity1190
SMILES
CCC1=C(C=CC2=CC(=CC(=C21)C3=NC(=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)C#CC)O)F
InChI
InChI=1S/C36H37F3N6O2/c1-3-6-28-30-33(31(39)32(41-28)26-14-24(46)13-20-7-10-27(38)25(4-2)29(20)26)42-35(43-34(30)44-17-22-8-9-23(18-44)40-22)47-19-36-11-5-12-45(36)16-21(37)15-36/h7,10,13-14,21-23,40,46H,4-5,8-9,11-12,15-19H2,1-2H3/t21-,22?,23?,36+/m1/s1
InChIKey
SIMPKPVADZRVHT-AWMQPXEISA-N
Chemical Structure
2D Structure
2D structure of pan-KRAS-IN-15
CAS: 3034052-52-0
CID: 171714246
Formula: C36H37F3N6O2
MW: 642.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass642.29300893
Monoisotopic Mass642.29300893
Topological Polar Surface Area86.6 Ų
Heavy Atom Count47
Formal Charge0
Complexity1190
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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Alternative Products

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GTR19234826-01Pan-KRAS-IN-15
BA3144-10pan-KRAS-IN-5
HY-170785Pan-KRAS-IN-17
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MBS5821475pan-KRAS-IN-3
GTR19262347-01Pan-KRAS-IN-9
HY-164645Pan-KRAS-IN-16
HY-162440Pan-KRAS-IN-7
HY-156529-01Pan-KRAS-IN-2

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