WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H584196
CAS#: 359783-06-5
Description: BIA 3-335 inhibits catechol-O-methyltransferase and could have applications for Parkinson's Disease.
Hodoodo Cat#: H584196
Name: BIA 3-335
CAS#: 359783-06-5
Chemical Formula: C20H22Cl2F3N3O5
Exact Mass: 511.09
Molecular Weight: 512.307
Elemental Analysis: C, 46.89; H, 4.33; Cl, 13.84; F, 11.13; N, 8.20; O, 15.61
This product is not in stock, which may be available by custom synthesis.
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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:
| Biological target: | |
| In vitro activity: | |
| In vivo activity: |
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.
| 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 |
| Formulation protocol: | |
| In vitro protocol: | |
| In vivo protocol: |
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.
