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ARS-2102

CAT: 0013-GTR19212147-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212147-01Size:25 mg
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Description
ARS-2102 is a selective, irreversible inhibitor targeting the KRAS G12C mutation for cancer research. It is utilized in both in vitro biochemical assays and in vivo xenograft studies to investigate oncogenic KRAS signaling and evaluate potential therapeutic strategies.
CAS Number
2098509-21-6
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
FC=1C2=C (C (=NC (=N2) N3CC (N (C) C) C3) N4[C@@H] (C) CN (C (C=C) =O) [C@H] (C) C4) C=C (Cl) C1C5=C (F) C=CC=C5O
Molecular Formula
C28H31ClF2N6O2
Molecular Weight
557.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 137242708
CAS Number2098509-21-6
PubChem CID137242708
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
Molecular FormulaC28H31ClF2N6O2
Molecular Weight557.0
XLogP5.2
Topological Polar Surface Area76
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity896
SMILES
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F)N5CC(C5)N(C)C
InChI
InChI=1S/C28H31ClF2N6O2/c1-6-22(39)36-11-16(3)37(12-15(36)2)27-18-10-19(29)23(24-20(30)8-7-9-21(24)38)25(31)26(18)32-28(33-27)35-13-17(14-35)34(4)5/h6-10,15-17,38H,1,11-14H2,2-5H3/t15-,16+/m1/s1
InChIKey
BRUZWIBJXKKLSL-CVEARBPZSA-N
Chemical Structure
2D Structure
2D structure of CID 137242708
CAS: 2098509-21-6
CID: 137242708
Formula: C28H31ClF2N6O2
MW: 557.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.0
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass556.2165083
Monoisotopic Mass556.2165083
Topological Polar Surface Area76 Ų
Heavy Atom Count39
Formal Charge0
Complexity896
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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