4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
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Identification
- Generic Name
- 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
- DrugBank Accession Number
- DB07415
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 386.377
Monoisotopic: 386.139033321 - Chemical Formula
- C19H19FN4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Nitrophenyl ethers / Methoxyanilines / Anisoles / Phenoxy compounds / Methoxybenzenes / Nitroaromatic compounds / Alkyl aryl ethers / Fluorobenzenes / Aminoimidazoles / Aryl fluorides show 10 more
- Substituents
- Alkyl aryl ether / Allyl-type 1,3-dipolar organic compound / Amine / Aminoimidazole / Anisole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole show 32 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RFLOFHKRBGKCOB-AWEZNQCLSA-N
- InChI
- InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1
- IUPAC Name
- 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
- SMILES
- [H][C@@](CC1=CC(=CC=C1OC)[N+]([O-])=O)(C1=CNC(N)=N1)C1=CC=C(OC)C(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42628075
- PubChem Substance
- 99443886
- ChemSpider
- 25058303
- ZINC
- ZINC000039279920
- PDBe Ligand
- B35
Clinical Trials
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 0.0123 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.56 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 14.64 Chemaxon pKa (Strongest Basic) 8.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 116.3 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 101.23 m3·mol-1 Chemaxon Polarizability 37.81 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 + 0.9497 Blood Brain Barrier + 0.8527 Caco-2 permeable - 0.5369 P-glycoprotein substrate Substrate 0.5284 P-glycoprotein inhibitor I Non-inhibitor 0.7585 P-glycoprotein inhibitor II Non-inhibitor 0.7887 Renal organic cation transporter Non-inhibitor 0.7453 CYP450 2C9 substrate Non-substrate 0.8481 CYP450 2D6 substrate Non-substrate 0.8103 CYP450 3A4 substrate Substrate 0.5429 CYP450 1A2 substrate Inhibitor 0.5835 CYP450 2C9 inhibitor Inhibitor 0.5686 CYP450 2D6 inhibitor Non-inhibitor 0.7133 CYP450 2C19 inhibitor Inhibitor 0.6588 CYP450 3A4 inhibitor Inhibitor 0.7393 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8271 Ames test AMES toxic 0.6194 Carcinogenicity Non-carcinogens 0.7943 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5914 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6368 hERG inhibition (predictor II) Non-inhibitor 0.6438
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]- 164.9495 predictedDeepCCS 1.0 (2019) [M+H]+ 167.7517 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.24557 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidase activity
- Specific Function
- Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55710.28 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 21:21 / Updated at June 12, 2020 16:52