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KRAS inhibitor-31

CAT: 0931-T200064-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T200064-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2920695-77-6
Target
Ras
Related Pathways
MAPK, GPCR/G Protein
Bioactivity
KRAS inhibitor-31 (compound 33), a potent agent targeting KRAS, exhibits K D (SPR) values of 0.019 nM for KRas G12D, 0.019 nM for KRas G12C, and 0.096 nM for KRas G12V, illustrating its efficacy across these variants.
Smiles
FC=1C=2C3=C(N4[C@](COC3=NC1C=5C6=C(C=C(O)C5)C=CC(F)=C6C#C)(COCCC4)[H])N=C(OC[C@@]78N(C[C@H](F)C7)CCC8)N2
Molecular Formula
C33H30F3N5O4
Molecular Weight
617.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

KRAS inhibitor-31
CAS Number2920695-77-6
PubChem CID172420098
IUPAC Name5-ethynyl-6-fluoro-4-[(8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
Molecular FormulaC33H30F3N5O4
Molecular Weight617.6
XLogP4.4
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity1130
SMILES
C#CC1=C(C=CC2=CC(=CC(=C21)C3=C(C4=C5C(=NC(=N4)OC[C@@]67CCCN6C[C@@H](C7)F)N8CCCOC[C@H]8COC5=N3)F)O)F
InChI
InChI=1S/C33H30F3N5O4/c1-2-22-24(35)6-5-18-11-21(42)12-23(25(18)22)28-27(36)29-26-30(41-9-4-10-43-15-20(41)16-44-31(26)37-28)39-32(38-29)45-17-33-7-3-8-40(33)14-19(34)13-33/h1,5-6,11-12,19-20,42H,3-4,7-10,13-17H2/t19-,20+,33+/m1/s1
InChIKey
LWYZDHJRUISMAW-FSSPWDJASA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-31
CAS: 2920695-77-6
CID: 172420098
Formula: C33H30F3N5O4
MW: 617.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.6
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass617.22498894
Monoisotopic Mass617.22498894
Topological Polar Surface Area93.1 Ų
Heavy Atom Count45
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19239298-01KRAS inhibitor-31
HY-142485KRAS G12C inhibitor 31
HY-163595KRAS G12D-IN-31
C8497-10KRAS inhibitor-9
HY-162983KRAS inhibitor-36
HY-151288KRAS inhibitor-21
HY-164632KRAS inhibitor-32
HY-169312KRAS inhibitor-38
HY-135865KRAS inhibitor-7
HY-162974KRAS inhibitor-34

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