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MedKoo Cat#: 530643 | Name: BI-167107

Description:

WARNING: This product is for research use only, not for human or veterinary use.

BI-167107 is a β-Arrestin-Biased D2R Agonist. Targeting the D2R mediated activation of β-arrestin-2 might therefore be a valuable approach for the design of novel antiparkinsonian drugs.

Chemical Structure

BI-167107
BI-167107
CAS#1202235-68-4

Theoretical Analysis

MedKoo Cat#: 530643

Name: BI-167107

CAS#: 1202235-68-4

Chemical Formula: C21H26N2O4

Exact Mass: 370.1893

Molecular Weight: 370.45

Elemental Analysis: C, 68.09; H, 7.07; N, 7.56; O, 17.28

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
Synonym
BI-167107; BI 167107; BI167107.
IUPAC/Chemical Name
5-hydroxy-8-(1-hydroxy-2-((2-methyl-1-(o-tolyl)propan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
InChi Key
NWQXBEWHTDRJIP-UHFFFAOYSA-N
InChi Code
InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)
SMILES Code
O=C(N1)COC2=C1C(O)=CC=C2C(CNC(C)(C)CC3=C(C)C=CC=C3)O
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>2 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 370.45 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Männel B, Dengler D, Shonberg J, Hübner H, Möller D, Gmeiner P. Hydroxy-Substituted Heteroarylpiperazines: Novel Scaffolds for β-Arrestin-Biased D(2)R Agonists. J Med Chem. 2017 May 10. doi: 10.1021/acs.jmedchem.7b00363. [Epub ahead of print] PubMed PMID: 28489379. 2: Kahsai AW, Wisler JW, Lee J, Ahn S, Cahill Iii TJ, Dennison SM, Staus DP, Thomsen AR, Anasti KM, Pani B, Wingler LM, Desai H, Bompiani KM, Strachan RT, Qin X, Alam SM, Sullenger BA, Lefkowitz RJ. Conformationally selective RNA aptamers allosterically modulate the β2-adrenoceptor. Nat Chem Biol. 2016 Sep;12(9):709-16. doi: 10.1038/nchembio.2126. Epub 2016 Jul 11. PubMed PMID: 27398998; PubMed Central PMCID: PMC4990464. 3: Lakkaraju SK, Lemkul JA, Huang J, MacKerell AD Jr. DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCR. J Comput Chem. 2016 Feb 5;37(4):416-25. doi: 10.1002/jcc.24231. Epub 2015 Nov 12. PubMed PMID: 26558323; PubMed Central PMCID: PMC4756637. 4: Manglik A, Kim TH, Masureel M, Altenbach C, Yang Z, Hilger D, Lerch MT, Kobilka TS, Thian FS, Hubbell WL, Prosser RS, Kobilka BK. Structural Insights into the Dynamic Process of β2-Adrenergic Receptor Signaling. Cell. 2015 May 21;161(5):1101-11. doi: 10.1016/j.cell.2015.04.043. Epub 2015 May 14. Erratum in: Cell. 2015 Sep 10;162(6):1431. PubMed PMID: 25981665; PubMed Central PMCID: PMC4441853. 5: Bang I, Choi HJ. Structural features of β2 adrenergic receptor: crystal structures and beyond. Mol Cells. 2015;38(2):105-11. doi: 10.14348/molcells.2015.2301. Epub 2014 Dec 24. Review. PubMed PMID: 25537861; PubMed Central PMCID: PMC4332033. 6: Bai Q, Shao Y, Pan D, Zhang Y, Liu H, Yao X. Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations. PLoS One. 2014 Sep 17;9(9):e107837. doi: 10.1371/journal.pone.0107837. eCollection 2014. PubMed PMID: 25229694; PubMed Central PMCID: PMC4168136. 7: Ring AM, Manglik A, Kruse AC, Enos MD, Weis WI, Garcia KC, Kobilka BK. Adrenaline-activated structure of β2-adrenoceptor stabilized by an engineered nanobody. Nature. 2013 Oct 24;502(7472):575-9. doi: 10.1038/nature12572. Epub 2013 Sep 22. PubMed PMID: 24056936; PubMed Central PMCID: PMC3822040. 8: Plazinska A, Kolinski M, Wainer IW, Jozwiak K. Molecular interactions between fenoterol stereoisomers and derivatives and the β₂-adrenergic receptor binding site studied by docking and molecular dynamics simulations. J Mol Model. 2013 Nov;19(11):4919-30. doi: 10.1007/s00894-013-1981-y. Epub 2013 Sep 17. PubMed PMID: 24043542; PubMed Central PMCID: PMC3825559. 9: Bai Q, Zhang Y, Ban Y, Liu H, Yao X. Computational study on the different ligands induced conformation change of β2 adrenergic receptor-Gs protein complex. PLoS One. 2013 Jul 29;8(7):e68138. doi: 10.1371/journal.pone.0068138. Print 2013. PubMed PMID: 23922653; PubMed Central PMCID: PMC3726664. 10: Weiss DR, Ahn S, Sassano MF, Kleist A, Zhu X, Strachan R, Roth BL, Lefkowitz RJ, Shoichet BK. Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor. ACS Chem Biol. 2013 May 17;8(5):1018-26. doi: 10.1021/cb400103f. Epub 2013 Mar 21. PubMed PMID: 23485065; PubMed Central PMCID: PMC3658555. 11: Feng Z, Hou T, Li Y. Studies on the interactions between β2 adrenergic receptor and Gs protein by molecular dynamics simulations. J Chem Inf Model. 2012 Apr 23;52(4):1005-14. doi: 10.1021/ci200594d. Epub 2012 Mar 29. PubMed PMID: 22404225.

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