Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- BIA
- DrugBank Accession Number
- DB03336
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for BIA (DB03336)
- Weight
- Average: 439.3851
Monoisotopic: 439.13550538 - Chemical Formula
- C20H20F3N3O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ACatechol O-methyltransferase inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- N-arylpiperazines / Phenylpiperazines / Trifluoromethylbenzenes / Nitrophenols / Nitrobenzenes / Aniline and substituted anilines / Aryl alkyl ketones / Benzoyl derivatives / Catechols / Dialkylarylamines show 15 more
- Substituents
- 1,4-diazinane / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl fluoride / Alkyl halide / Alkyl-phenylketone / Allyl-type 1,3-dipolar organic compound / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound show 34 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, organofluorine compound, N-arylpiperazine, N-alkylpiperazine (CHEBI:41173)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X6H65DT067
- CAS number
- Not Available
- InChI Key
- KVIVJQWOYSWCCZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20F3N3O5/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
- IUPAC Name
- 1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
- SMILES
- OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)CCN1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369285
- PubChem Substance
- 46506639
- ChemSpider
- 3571909
- ChEMBL
- CHEMBL387347
- ZINC
- ZINC000003975390
- PDBe Ligand
- BIA
- Wikipedia
- BIA
- PDB Entries
- 1h1d
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0434 mg/mL ALOGPS logP 3.7 ALOGPS logP 2.48 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 5.33 Chemaxon pKa (Strongest Basic) 7.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 107.15 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.39 m3·mol-1 Chemaxon Polarizability 41.65 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8946 Blood Brain Barrier - 0.66 Caco-2 permeable - 0.5905 P-glycoprotein substrate Substrate 0.8062 P-glycoprotein inhibitor I Inhibitor 0.5111 P-glycoprotein inhibitor II Non-inhibitor 0.6593 Renal organic cation transporter Non-inhibitor 0.8121 CYP450 2C9 substrate Non-substrate 0.8921 CYP450 2D6 substrate Non-substrate 0.8224 CYP450 3A4 substrate Non-substrate 0.5218 CYP450 1A2 substrate Non-inhibitor 0.7297 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8364 CYP450 2C19 inhibitor Inhibitor 0.6883 CYP450 3A4 inhibitor Non-inhibitor 0.5684 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5506 Ames test AMES toxic 0.5838 Carcinogenicity Non-carcinogens 0.7686 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6501 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5458 hERG inhibition (predictor II) Inhibitor 0.7111
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.07848 predictedDeepCCS 1.0 (2019) [M+H]+ 187.47403 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.38657 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol
- Specific Function
- catechol O-methyltransferase activity
- Gene Name
- COMT
- Uniprot ID
- P21964
- Uniprot Name
- Catechol O-methyltransferase
- Molecular Weight
- 30036.77 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22