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KRAS inhibitor-11

CAT: 0804-HY-145436Size: 1 EachDry Ice: NoHazardous: No
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Description
KRAS inhibitor-11 (compound 12) is a KRAS inhibitor[1].
CAS Number
2761218-40-8
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/kras-inhibitor-11.html
Solubility
10 mM in DMSO
Smiles
CC(C)C[C@H](NC([C@H](CCN1C=C(CCCC(NCC(N2[C@H]3CCC2)=O)=O)N=N1)NC([C@@H](NC3=O)[C@H](CC)C)=O)=O)C(N)=O
Molecular Formula
C29H47N9O6
Molecular Weight
617.74
References & Citations
[1]Fumagalli G, et al. Targeting a Novel KRAS Binding Site: Application of One-Component Stapling of Small (5-6-mer) Peptides. J Med Chem. 2021;64 (23) :17287-17303.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

KRAS inhibitor-11
CAS Number2761218-40-8
PubChem CID163196440
IUPAC Name(13S,16S,19S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-16-[(2S)-butan-2-yl]-5,8,14,17-tetraoxo-6,9,15,18,22,23,24-heptazatricyclo[20.2.1.09,13]pentacosa-1(25),23-diene-19-carboxamide
Molecular FormulaC29H47N9O6
Molecular Weight617.7
XLogP0.2
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1060
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CCN2C=C(CCCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)N=N2)C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C29H47N9O6/c1-5-18(4)25-29(44)32-20(27(42)33-21(26(30)41)14-17(2)3)11-13-37-16-19(35-36-37)8-6-10-23(39)31-15-24(40)38-12-7-9-22(38)28(43)34-25/h16-18,20-22,25H,5-15H2,1-4H3,(H2,30,41)(H,31,39)(H,32,44)(H,33,42)(H,34,43)/t18-,20-,21-,22-,25-/m0/s1
InChIKey
ZTEFZLXCKMSXDP-HLPFYSDJSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-11
CAS: 2761218-40-8
CID: 163196440
Formula: C29H47N9O6
MW: 617.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.7
XLogP30.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass617.36493025
Monoisotopic Mass617.36493025
Topological Polar Surface Area211 Ų
Heavy Atom Count44
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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