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Pan-KRAS-IN-6

CAT: 0931-T88001-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88001-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3033565-36-2
Target
Kras, Ras
Related Pathways
GPCR/G Protein, MAPK
Bioactivity
Pan-KRAS-IN-6 (compound 12) is a potent pan-KRAS inhibitor, with IC50 values of 9.79 nM for Kras G12D and 6.03 nM for Kras G12V.
Smiles
C(OC=1N=C(C2=C(N1)C(F)=C(C(Cl)=C2)C3=C4C(SC(N)=N4)=C(F)C=C3)N5CC(C)(O)COCC5)[C@@]67N(C[C@H](F)C6)CCC7
Molecular Formula
C29H30ClF3N6O3S
Molecular Weight
635.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

pan-KRAS-IN-6
CAS Number3033565-36-2
PubChem CID171102321
IUPAC Name4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
Molecular FormulaC29H30ClF3N6O3S
Molecular Weight635.1
XLogP5
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count43
Formal Charge0
Complexity1020
SMILES
CC1(CN(CCOC1)C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C5C(=C(C=C4)F)SC(=N5)N)F)OC[C@@]67CCCN6C[C@@H](C7)F)O
InChI
InChI=1S/C29H30ClF3N6O3S/c1-28(40)12-38(7-8-41-13-28)25-17-9-18(30)20(16-3-4-19(32)24-23(16)35-26(34)43-24)21(33)22(17)36-27(37-25)42-14-29-5-2-6-39(29)11-15(31)10-29/h3-4,9,15,40H,2,5-8,10-14H2,1H3,(H2,34,35)/t15-,28?,29+/m1/s1
InChIKey
NXVYZWVJBHOCQU-SMWMPNNISA-N
Chemical Structure
2D Structure
2D structure of pan-KRAS-IN-6
CAS: 3033565-36-2
CID: 171102321
Formula: C29H30ClF3N6O3S
MW: 635.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight635.1
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass634.1740722
Monoisotopic Mass634.1740722
Topological Polar Surface Area138 Ų
Heavy Atom Count43
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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