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Sosimerasib

CAT: 0804-HY-172237-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-172237-01Size:1 mg
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Description
Sosimerasib is the inhibitor for kirsten rat sarcoma viral oncogene homolog (KRAS) and exhibits antineoplastic activity[1].
CAS Number
2839563-01-6
UNSPSC
12352005
Target
Ras
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Field of Research
Cancer
Smiles
O=C(N1C[C@]2([H])C(N(CCN(C)C)C3=C(N2C[C@@]1([H])C)C4=C(N=C(C5=C(O)C=CC=C5F)C(Cl)=C4)N(C6=C(C(C)C)N=CC=C6C)C3=O)=O)C=C
Molecular Formula
C36H39ClFN7O4
Molecular Weight
688.19
References & Citations
[1]WHO-Volume38 Number4 2024
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Sosimerasib
CAS Number2839563-01-6
PubChem CID166056134
IUPAC Name(4R,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
Molecular FormulaC36H39ClFN7O4
Molecular Weight688.2
XLogP4.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count49
Formal Charge0
Complexity1330
SMILES
C[C@@H]1CN2[C@H](CN1C(=O)C=C)C(=O)N(C3=C2C4=CC(=C(N=C4N(C3=O)C5=C(C=CN=C5C(C)C)C)C6=C(C=CC=C6F)O)Cl)CCN(C)C
InChI
InChI=1S/C36H39ClFN7O4/c1-8-27(47)43-18-25-35(48)42(15-14-41(6)7)33-32(44(25)17-21(43)5)22-16-23(37)30(28-24(38)10-9-11-26(28)46)40-34(22)45(36(33)49)31-20(4)12-13-39-29(31)19(2)3/h8-13,16,19,21,25,46H,1,14-15,17-18H2,2-7H3/t21-,25-/m1/s1
InChIKey
QIOARTLVVJUNFM-PXDATVDWSA-N
Chemical Structure
2D Structure
2D structure of Sosimerasib
CAS: 2839563-01-6
CID: 166056134
Formula: C36H39ClFN7O4
MW: 688.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight688.2
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass687.2736086
Monoisotopic Mass687.2736086
Topological Polar Surface Area113 Ų
Heavy Atom Count49
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T206171-01Sosimerasib

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