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ARQ-736

CAT: 0013-GTR19208200-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208200-02Size:50 mg
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Description
ARQ 736 is a selective small-molecule BRAF inhibitor that potently targets cancer cells with BRAF mutations, which are prevalent in melanoma and linked to anti-EGFR therapy resistance in colon cancer. It is a valuable research tool for investigating the oncogenic MAPK pathway in both in vitro cellular assays and in vivo xenograft models.
CAS Number
1228237-57-7
Field of Research
Signal Transduction
Smiles
[Na+].[Na+].Cn1ccc (n1) S (=O) (=O) N1CCC[C@H] (C1) Nc1nccc (n1) -c1c (nc2occn12) -c1cccc (OCOP ([O-]) ([O-]) =O) c1
Molecular Formula
C25H25N8Na2O8PS
Molecular Weight
674.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Arq-736

BRAF Inhibitor ARQ 736 is an orally bioavailable, highly soluble phosphate prodrug of B-raf (BRAF) protein kinase with potential antineoplastic activity. BRAF inhibitor ARQ 736 is converted into its active form ARQ 680 in the presence of phosphatases. In turn, ARQ 680 selectively binds to and inhibits the activity of oncogenic B-raf, which may inhibit the proliferation of tumor cells expressing mutated B-raf gene. B-raf belongs to the raf/mil family of serine/threonine protein kinases and plays a role in regulating the MAP kinase/ERKs signaling pathway, which may be constitutively activated due to BRAF gene mutations. The valine to glutamic acid substitution at residue 600 (V600E) accounts for about 90% of BRAF gene mutations.

CAS Number1228237-57-7
PubChem CID46869123
IUPAC Namedisodium;[3-[5-[2-[[(3R)-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate
Molecular FormulaC25H25N8Na2O8PS
Molecular Weight674.5
Topological Polar Surface Area213
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1090
SMILES
CN1C=CC(=N1)S(=O)(=O)N2CCC[C@H](C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CO5)C6=CC(=CC=C6)OCOP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C25H27N8O8PS.2Na/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36;;/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36);;/q;2*+1/p-2/t18-;;/m1../s1
InChIKey
HXINDCTZKGGRDE-JPKZNVRTSA-L
Chemical Structure
2D Structure
2D structure of Arq-736
CAS: 1228237-57-7
CID: 46869123
Formula: C25H25N8Na2O8PS
MW: 674.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass674.10490652
Monoisotopic Mass674.10490652
Topological Polar Surface Area213 Ų
Heavy Atom Count45
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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