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KRASG12D-IN-3-d3

CAT: 0931-T206048-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T206048-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3033638-69-3
Target
Ras, Kras
Related Pathways
MAPK
Bioactivity
KRASG12D-IN-3-d3 is the deuterium labeled KRASG12D-IN-3. KRASG12D-IN-3 (compound Z1084) is a KRASG12D inhibitor with oral bioactivity that can effectively inhibit the growth of tumor cells AGS and AsPC-1, with IC50 values of 0.38 nM and 1.23 nM, respectively.
Smiles
ClC1=C(C(F)(F)F)C(C2=C(F)C(N=C(OC[C@]3(C/C(C4)=C(F)\F)N4CCC3)N=C5N(C[C@@H]6N[C@H]7CC6)[C@@H]7[C@H](C([2H])([2H])[2H])O8)=C5C8=N2)=CC(N)=C1
Molecular Formula
C31H27D3ClF6N7O2
Molecular Weight
685.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

KRASG12D-IN-3-d3
CAS Number3033638-69-3
PubChem CID171391852
IUPAC Name3-chloro-5-[(4R,7S,8S,9S)-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-9-(trideuteriomethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)aniline
Molecular FormulaC31H30ClF6N7O2
Molecular Weight685.1
XLogP4.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1230
SMILES
[2H]C([2H])([2H])[C@H]1[C@@H]2[C@@H]3CC[C@@H](N3)CN2C4=NC(=NC5=C4C(=NC(=C5F)C6=C(C(=CC(=C6)N)Cl)C(F)(F)F)O1)OC[C@@]78CCCN7CC(=C(F)F)C8
InChI
InChI=1S/C31H30ClF6N7O2/c1-13-25-19-4-3-16(40-19)11-45(25)27-20-24(42-29(43-27)46-12-30-5-2-6-44(30)10-14(9-30)26(34)35)22(33)23(41-28(20)47-13)17-7-15(39)8-18(32)21(17)31(36,37)38/h7-8,13,16,19,25,40H,2-6,9-12,39H2,1H3/t13-,16+,19-,25+,30-/m0/s1/i1D3
InChIKey
WEMJBXUDRVBQFH-AKZXIDIKSA-N
Chemical Structure
2D Structure
2D structure of KRASG12D-IN-3-d3
CAS: 3033638-69-3
CID: 171391852
Formula: C31H30ClF6N7O2
MW: 685.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.1
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Exact Mass684.2242001
Monoisotopic Mass684.2242001
Topological Polar Surface Area102 Ų
Heavy Atom Count47
Formal Charge0
Complexity1230
Isotope Atom Count3
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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