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6H05

CAT: 0931-T1931-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T1931-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1469338-01-9
Target
Raf, Ras, Kras
Related Pathways
GPCR/G Protein, MAPK
Purity
0.9902
Bioactivity
6H05 (K-Ras inhibitor) is a selective, allosteric inhibitor of oncogenic mutant K-Ras (G12C) .
Smiles
C(CSC1=CC=C(Cl)C=C1)(=O)N2CCC(C(NCCSSCCN(C)C)=O)CC2
Molecular Formula
C20H30ClN3O2S3
Molecular Weight
476.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
CAS Number1469338-01-9
PubChem CID73443124
IUPAC Name1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
Molecular FormulaC20H30ClN3O2S3
Molecular Weight476.1
XLogP3.1
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity497
SMILES
CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26)
InChIKey
WEEYMZOUPNIHLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
CAS: 1469338-01-9
CID: 73443124
Formula: C20H30ClN3O2S3
MW: 476.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.1
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass475.1188684
Monoisotopic Mass475.1188684
Topological Polar Surface Area129 Ų
Heavy Atom Count29
Formal Charge0
Complexity497
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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