Arq-736
Also known as ARQ 736, BRAF Inhibitor ARQ 736, AQ 736
Key facts
What buyers check first
- CAS number
- 1228237-57-7
- Formula
- C25H25N8Na2O8PS
- Molar mass
- 674.54 g/mol
- HS code
- 293590
- Category
- Heterocyclic compounds
What is Arq-736?
Plain description, key identifiers and synonyms
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.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- disodium, [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
- CAS number
- 1228237-57-7Other or deprecated CAS: 1644503-82-1
- Molecular formula
- C25H25N8Na2O8PS
- UNII
- Y2H4S74Y8U
- InChIKey
- HXINDCTZKGGRDE-JPKZNVRTSA-L
- 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
- Canonical SMILES
- Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cccc(OCOP(=O)([O-])[O-])c5)nc5occn45)n3)C2)n1.[Na+].[Na+]
- Isomeric 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+]
Synonyms
- ARQ 736
- BRAF Inhibitor ARQ 736
- AQ 736
- disodium, [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
- sodium (R)-(3-(5-(2-(1-(1-methyl-1H-pyrazol-3-ylsulfonyl)piperidin-3-ylamino)pyrimidin-4-yl)imidazo[2,1-b]oxazol-6-yl)phenoxy)methyl phosphate
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 674.54 g/molcalc.Computed value |
|---|---|
| Exact mass | 674.1049 Dacalc.Computed value |
| LogP (octanol/water) | -4.76calc.Computed value |
| Topological polar surface area | 205.1 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 13calc.Computed value |
| Rotatable bonds | 10calc.Computed value |
| Heavy atoms | 45calc.Computed value |
| Rings | 6calc.Computed value |
| Aromatic rings | 5calc.Computed value |
| Fraction sp3 carbons | 0.28calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Components | 3calc.Computed value |
| Lipinski rule of five | Fails (2 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, O=S(=O)(c1cc[nH]n1)N1CCCC(Nc2nccc(-c3c(-c4ccccc4)nc4occn34)n2)C1](/scaffold/ZFJAVVJGEOECHW-UHFFFAOYSA-N/structure.svg)
O=S(=O)(c1cc[nH]n1)N1CCCC(Nc2nccc(-c3c(-c4ccccc4)nc4occn34)n2)C1
6 rings, 35 atoms.
1 other chemical share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Arq-736 suppliers
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Arq-736 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Roles
- antineoplastic agent
- pharmaceutical
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Arq-736 is traded under.
Sulphonamides, other
- United States23.6%
- Slovenia19.1%
- Spain11.7%
* Partner reported figures, a lower bound.
The HS code shown for Arq-736 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
Frequently asked questions
Quick answers about Arq-736, based on the data on this page
What is Arq-736?
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What is the molecular formula and weight of Arq-736?
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What is the HS code of Arq-736?
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Guides for buyers
Practical guides that help when you source, ship or handle Arq-736
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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