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KRAS inhibitor-10

CAT: 0013-GTR19191165-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191165-01Size:25 mg
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Description
KRAS inhibitor-10 is a potent, selective, and orally active tetrahydroisoquinoline-based inhibitor of KRAS proteins. It demonstrates anti-tumor efficacy in research models of pancreatic, lung, and breast cancers, showing activity in both in vitro and in vivo studies.
CAS Number
2578876-75-0
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
CCNC (=O) N1CCc2cc (OC) c (OCCc3ccc (OC) c (N) c3) cc2C1c1ccc (OC) cc1C
Molecular Formula
C30H37N3O5
Molecular Weight
519.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

KRAS inhibitor-10
CAS Number2578876-75-0
PubChem CID155471755
IUPAC Name7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
Molecular FormulaC30H37N3O5
Molecular Weight519.6
XLogP4.7
Topological Polar Surface Area95.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity741
SMILES
CCNC(=O)N1CCC2=CC(=C(C=C2C1C3=C(C=C(C=C3)OC)C)OCCC4=CC(=C(C=C4)OC)N)OC
InChI
InChI=1S/C30H37N3O5/c1-6-32-30(34)33-13-11-21-17-27(37-5)28(38-14-12-20-7-10-26(36-4)25(31)16-20)18-24(21)29(33)23-9-8-22(35-3)15-19(23)2/h7-10,15-18,29H,6,11-14,31H2,1-5H3,(H,32,34)
InChIKey
WKOOIGPIJNQBPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-10
CAS: 2578876-75-0
CID: 155471755
Formula: C30H37N3O5
MW: 519.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass519.27332129
Monoisotopic Mass519.27332129
Topological Polar Surface Area95.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity741
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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