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KRAS inhibitor-7

CAT: 0804-HY-135865Size: 1 EachDry Ice: NoHazardous: No
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Description
KRAS inhibitor-7 is a potent KRAS G12C inhibitor, extracted from patent WO2017087528A1, compound B[1].
CAS Number
2022986-68-9
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-7.html
Solubility
10 mM in DMSO
Smiles
C=CC(N1CCN(C2=C3C=C(Cl)[C@@]([C@@]4=C(F)C=CC=C4O)=C(F)C3=NC(N5CC(N(C)C)C5)=N2)CC1)=O
Molecular Formula
C26H27ClF2N6O2
Molecular Weight
528.98
References & Citations
[1]Liansheng Li, et al. 2-substituted quinazoline compounds comprising a substituted heterocyclic group and methods of use thereof. WO2017087528A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

KRAS inhibitor-7
CAS Number2022986-68-9
PubChem CID137082288
IUPAC Name1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
Molecular FormulaC26H27ClF2N6O2
Molecular Weight529.0
XLogP4.3
Topological Polar Surface Area76
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity827
SMILES
CN(C)C1CN(C1)C2=NC3=C(C(=C(C=C3C(=N2)N4CCN(CC4)C(=O)C=C)Cl)C5=C(C=CC=C5F)O)F
InChI
InChI=1S/C26H27ClF2N6O2/c1-4-20(37)33-8-10-34(11-9-33)25-16-12-17(27)21(22-18(28)6-5-7-19(22)36)23(29)24(16)30-26(31-25)35-13-15(14-35)32(2)3/h4-7,12,15,36H,1,8-11,13-14H2,2-3H3
InChIKey
LLBYZJQEXCUAIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-7
CAS: 2022986-68-9
CID: 137082288
Formula: C26H27ClF2N6O2
MW: 529.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.0
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass528.1852081
Monoisotopic Mass528.1852081
Topological Polar Surface Area76 Ų
Heavy Atom Count37
Formal Charge0
Complexity827
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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