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Pan-KRAS-IN-4

CAT: 0804-HY-156528Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-156528Size:1 Each
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Description
Pan-KRAS-IN-4 (compound 5) is a potent inhibitor of KRAS with IC50s of 0.37 nM (Kras G12C), 0.19 nM (Kras G12V), respectively[1].
CAS Number
2885961-55-5
UNSPSC
12352005
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pan-kras-in-4.html
Solubility
10 mM in DMSO
Smiles
C=CC(N1[C@@]2([H])CN(C3=C(C=NC(C4=C5C(C#C)=C(F)C=CC5=CC(O)=C4)=C6F)C6=NC(OCC78CCCN7CCC8)=N3)C[C@]1([H])CC2)=O
Molecular Formula
C36H34F2N6O3
Molecular Weight
636.69
References & Citations
[1]Chen Y, et al. Synthesis of Mutant KRAS modulators treating neoplastic, autoimmune diseases, and inflammatory disorders. World Intellectual Property Organization, WO2022271823 A1 2022-12-29.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-[3-[7-(8-Ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CAS Number2885961-55-5
PubChem CID170901405
IUPAC Name1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
Molecular FormulaC36H34F2N6O3
Molecular Weight636.7
XLogP5.6
Topological Polar Surface Area94.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity1220
SMILES
C=CC(=O)N1C2CCC1CN(C2)C3=NC(=NC4=C(C(=NC=C43)C5=C6C(=CC(=C5)O)C=CC(=C6C#C)F)F)OCC78CCCN7CCC8
InChI
InChI=1S/C36H34F2N6O3/c1-3-25-28(37)10-7-21-15-24(45)16-26(30(21)25)32-31(38)33-27(17-39-32)34(42-18-22-8-9-23(19-42)44(22)29(46)4-2)41-35(40-33)47-20-36-11-5-13-43(36)14-6-12-36/h1,4,7,10,15-17,22-23,45H,2,5-6,8-9,11-14,18-20H2
InChIKey
YUFVOCUAYXHCEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[3-[7-(8-Ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CAS: 2885961-55-5
CID: 170901405
Formula: C36H34F2N6O3
MW: 636.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight636.7
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass636.26604529
Monoisotopic Mass636.26604529
Topological Polar Surface Area94.9 Ų
Heavy Atom Count47
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T209689-01Pan-KRAS-IN-10
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MBS5821475pan-KRAS-IN-3
GTR19234826-01Pan-KRAS-IN-15
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T209794-01Pan-KRAS-IN-13

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