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KRAS inhibitor-34

CAT: 0804-HY-162974Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162974Size:1 Each
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Description
KRAS inhibitor-34 (compound 27) is a KRAS inhibitor, with IC50 of 6.4 nM. KRAS inhibitor-34 can be used in tumor research[1].
CAS Number
3054800-66-4
UNSPSC
12352101
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/kras-inhibitor-34.html
Smiles
C#CC1=C(C=CC2=CC(O)=CC(C3=C(C4=C(C(N5CCN(CC5)C(/C(F)=C/C6=CC=CC=N6)=O)=NC(OC[C@@]78CCCN([C@@]7(CCC8)[H])C)=N4)C=C3)F)=C21)F
Molecular Formula
C42H39F3N6O3
Molecular Weight
732.79
References & Citations
[1]Matthew Leo CONDAKES, et al. Kras inhibitors. WO2024036270A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

(Z)-1-[4-[2-[[(4aS,7aR)-1,7a-dimethyl-2,3,4,5,6,7-hexahydrocyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
CAS Number3054800-66-4
PubChem CID172652603
IUPAC Name(Z)-1-[4-[2-[[(4aS,7aR)-1,7a-dimethyl-2,3,4,5,6,7-hexahydrocyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
Molecular FormulaC43H41F3N6O3
Molecular Weight746.8
XLogP7.6
Topological Polar Surface Area94.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count55
Formal Charge0
Complexity1460
SMILES
C[C@@]12CCC[C@@]1(CCCN2C)COC3=NC4=C(C=CC(=C4F)C5=C6C(=CC(=C5)O)C=CC(=C6C#C)F)C(=N3)N7CCN(CC7)C(=O)/C(=C/C8=CC=CC=N8)/F
InChI
InChI=1S/C43H41F3N6O3/c1-4-30-34(44)13-10-27-23-29(53)25-33(36(27)30)31-11-12-32-38(37(31)46)48-41(55-26-43-15-7-14-42(43,2)50(3)18-8-16-43)49-39(32)51-19-21-52(22-20-51)40(54)35(45)24-28-9-5-6-17-47-28/h1,5-6,9-13,17,23-25,53H,7-8,14-16,18-22,26H2,2-3H3/b35-24-/t42-,43-/m1/s1
InChIKey
JKUYUDGAZVUCRX-KAEOAGCFSA-N
Chemical Structure
2D Structure
2D structure of (Z)-1-[4-[2-[[(4aS,7aR)-1,7a-dimethyl-2,3,4,5,6,7-hexahydrocyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
CAS: 3054800-66-4
CID: 172652603
Formula: C43H41F3N6O3
MW: 746.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight746.8
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass746.31922368
Monoisotopic Mass746.31922368
Topological Polar Surface Area94.9 Ų
Heavy Atom Count55
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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