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KRAS inhibitor-38

CAT: 0931-T201113-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201113-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3059496-10-2
Target
Ras
Related Pathways
MAPK, GPCR/G Protein
Bioactivity
KRAS Inhibitor-38 (Example 18) is a potent inhibitor capable of effectively suppressing the activity of KRAS G12C, KRAS G12D, and KRAS G12V in vivo.
Smiles
O=C1OCC(C)(C)CC=2C=3C=C(C=C4C3N(C2C5=CC(=CN=C5C(OC)C)N6CCOCC6)CCC4)C=7N=C(SC7)CC(NC(=O)C(N(C(=O)C8(F)CCN(C(=O)C(F)Cl)CC8)C)C(C)C)C(=O)N9NC1CCC9
Molecular Formula
C53H68ClF2N9O8S
Molecular Weight
1064.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

KRAS inhibitor-38
CAS Number3059496-10-2
PubChem CID172353700
IUPAC Name1-[(2R)-2-chloro-2-fluoroacetyl]-4-fluoro-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpiperidine-4-carboxamide
Molecular FormulaC53H68ClF2N9O8S
Molecular Weight1064.7
XLogP6.3
Topological Polar Surface Area209
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Heavy Atom Count74
Formal Charge0
Complexity2020
SMILES
C[C@@H](C1=C(C=C(C=N1)N2CCOCC2)C3=C4CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](CC6=NC(=CS6)C7=CC8=C(C4=C7)N3CCC8)NC(=O)[C@H](C(C)C)N(C)C(=O)C9(CCN(CC9)C(=O)[C@H](F)Cl)F)(C)C)OC
InChI
InChI=1S/C53H68ClF2N9O8S/c1-30(2)43(61(6)51(70)53(56)12-16-63(17-13-53)49(68)46(54)55)47(66)59-39-25-41-58-40(28-74-41)33-22-32-10-8-14-64-44(32)35(23-33)37(26-52(4,5)29-73-50(69)38-11-9-15-65(60-38)48(39)67)45(64)36-24-34(62-18-20-72-21-19-62)27-57-42(36)31(3)71-7/h22-24,27-28,30-31,38-39,43,46,60H,8-21,25-26,29H2,1-7H3,(H,59,66)/t31-,38-,39-,43-,46-/m0/s1
InChIKey
JAPAXSDAYQBFIJ-YUBGLVCHSA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-38
CAS: 3059496-10-2
CID: 172353700
Formula: C53H68ClF2N9O8S
MW: 1064.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1064.7
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Exact Mass1063.4568154
Monoisotopic Mass1063.4568154
Topological Polar Surface Area209 Ų
Heavy Atom Count74
Formal Charge0
Complexity2020
Isotope Atom Count0
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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HY-169312KRAS inhibitor-38
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