Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE
- DrugBank Accession Number
- DB08176
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE (DB08176)
- Weight
- Average: 177.2181
Monoisotopic: 177.095377594 - Chemical Formula
- C11H12FN
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAmine oxidase [flavin-containing] B Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CFVUPEQWSFCCFT-MDWZMJQESA-N
- InChI
- InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2/b13-8+
- IUPAC Name
- 1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene
- SMILES
- [H]N=C([H])C(=C)CCC1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2vz2
Clinical Trials
- Clinical Trials
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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 0.0226 mg/mL ALOGPS logP 2.49 ALOGPS logP 2.95 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.85 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 62.71 m3·mol-1 Chemaxon Polarizability 18.77 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9331 Blood Brain Barrier + 0.953 Caco-2 permeable + 0.6383 P-glycoprotein substrate Non-substrate 0.6745 P-glycoprotein inhibitor I Non-inhibitor 0.6911 P-glycoprotein inhibitor II Non-inhibitor 0.8492 Renal organic cation transporter Non-inhibitor 0.563 CYP450 2C9 substrate Non-substrate 0.8677 CYP450 2D6 substrate Non-substrate 0.7621 CYP450 3A4 substrate Non-substrate 0.6555 CYP450 1A2 substrate Inhibitor 0.5842 CYP450 2C9 inhibitor Non-inhibitor 0.7595 CYP450 2D6 inhibitor Non-inhibitor 0.6677 CYP450 2C19 inhibitor Non-inhibitor 0.6097 CYP450 3A4 inhibitor Inhibitor 0.5819 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6716 Ames test Non AMES toxic 0.5273 Carcinogenicity Non-carcinogens 0.7099 Biodegradation Not ready biodegradable 0.9496 Rat acute toxicity 2.4191 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7444 hERG inhibition (predictor II) Non-inhibitor 0.8635
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-7900000000-a17936db109d502fdfdc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-e7491441158e1783227a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0900000000-f78386d4ac3633a4928d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-3900000000-7a66cf732efddc4d8b8e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0600-4900000000-378234e1c98eaef04929 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-9600000000-97a8c8701816a75f8a2c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f96-5900000000-dbedcce1390545e73e71 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]- 144.17592 predictedDeepCCS 1.0 (2019) [M+H]+ 146.57149 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.48401 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amines such as neurotransmitters, and exogenous amines including the tertiary amine, neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), with concomitant reduction of oxygen to hydrogen peroxide and participates in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924). Preferentially degrades benzylamine and phenylethylamine (PubMed:11049757, PubMed:11134050, PubMed:20493079, PubMed:8316221, PubMed:8665924)
- Specific Function
- Aliphatic amine oxidase activity
- Gene Name
- MAOB
- Uniprot ID
- P27338
- Uniprot Name
- Amine oxidase [flavin-containing] B
- Molecular Weight
- 58762.475 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]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52