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MedKoo Cat#: 584196 | Name: BIA 3-335

Description:

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

BIA 3-335 inhibits catechol-O-methyltransferase and could have applications for Parkinson's Disease.

Chemical Structure

BIA 3-335
BIA 3-335
CAS#359783-06-5

Theoretical Analysis

MedKoo Cat#: 584196

Name: BIA 3-335

CAS#: 359783-06-5

Chemical Formula: C20H22Cl2F3N3O5

Exact Mass: 511.0889

Molecular Weight: 512.31

Elemental Analysis: C, 46.89; H, 4.33; Cl, 13.84; F, 11.13; N, 8.20; O, 15.61

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
BIA-3-335; BIA 3-335; BIA 3 335; BIA3335
IUPAC/Chemical Name
1-Propanone, 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)-, dihydrochloride
InChi Key
FWUNZJWHTRFWKD-UHFFFAOYSA-N
InChi Code
InChI=1S/C20H20F3N3O5.2ClH/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13;;/h1-3,10-12,28-29H,4-9H2;2*1H
SMILES Code
O=C(C1=CC([N+]([O-])=O)=C(O)C(O)=C1)CCN2CCN(C3=CC=CC(C(F)(F)F)=C3)CC2.[H]Cl.[H]Cl
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 512.31 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: Bonifácio MJ, Archer M, Rodrigues ML, Matias PM, Learmonth DA, Carrondo MA, Soares-Da-Silva P. Kinetics and crystal structure of catechol-o-methyltransferase complex with co-substrate and a novel inhibitor with potential therapeutic application. Mol Pharmacol. 2002 Oct;62(4):795-805. PubMed PMID: 12237326. 2: Learmonth DA, Palma PN, Vieira-Coelho MA, Soares-da-Silva P. Synthesis, biological evaluation, and molecular modeling studies of a novel, peripherally selective inhibitor of catechol-O-methyltransferase. J Med Chem. 2004 Dec 2;47(25):6207-17. PubMed PMID: 15566291. 3: Learmonth DA, Bonifácio MJ, Soares-da-Silva P. Synthesis and biological evaluation of a novel series of "ortho-nitrated" inhibitors of catechol-O-methyltransferase. J Med Chem. 2005 Dec 15;48(25):8070-8. PubMed PMID: 16335931. 4: Rodrigues ML, Archer M, Bonifácio MJ, Soares-da-Silva P, Carrondo MA. Crystallization and preliminary crystallographic characterization of catechol-O-methyltransferase in complex with its cosubstrate and an inhibitor. Acta Crystallogr D Biol Crystallogr. 2001 Jun;57(Pt 6):906-8. Epub 2001 May 25. PubMed PMID: 11375525.