BI-167107

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

MedKoo CAT#: 530643

CAS#: 1202235-68-4

Description: 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.


Price and Availability

Size
Price

Size
Price

Size
Price

BI-167107 is not in stock, may be available through custom synthesis. For cost-effective reason, minimum 1 gram order is requested. The product will be characterized by NMR, HPLC and MS analysis. Purity (HPLC) is usually >98%. CoA, QC data, MSDS will be provided when product is successfully made. The estimated lead time is 2-3 months. Please send email to sales@medkoo.com to inquire quote.


Chemical Structure

img

Theoretical Analysis

MedKoo Cat#: 530643
Name: BI-167107
CAS#: 1202235-68-4
Chemical Formula: C21H26N2O4
Exact Mass: 370.1893
Molecular Weight: 370.449
Elemental Analysis: C, 68.09; H, 7.07; N, 7.56; O, 17.28


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


Technical Data

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).

Harmonized System Code:
293490


References

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.