AVE-2865
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Identification
- Generic Name
- AVE-2865
- DrugBank Accession Number
- DB07396
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 455.815
Monoisotopic: 455.085968369 - Chemical Formula
- C20H17ClF3N3O4
- Synonyms
- Not Available
- External IDs
- AVE 2865
- AVE-2865
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, liver form 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 n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-benzoyl-N'-phenylureas
- Alternative Parents
- Phenylpiperidines / 2-halobenzoic acids and derivatives / 3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Piperidinecarboxylic acids / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Chlorobenzenes / Fluorobenzenes show 14 more
- Substituents
- 2-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride show 33 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6O70DED99N
- CAS number
- 648917-13-9
- InChI Key
- KAJJGOCSAXKXBD-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
- IUPAC Name
- 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
- SMILES
- OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12148754
- PubChem Substance
- 99443867
- ChemSpider
- 10631476
- ChEMBL
- CHEMBL1231099
- ZINC
- ZINC000053683030
- PDBe Ligand
- AVF
- PDB Entries
- 3cej
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 0.00635 mg/mL ALOGPS logP 3.31 ALOGPS logP 3.38 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 3.25 Chemaxon pKa (Strongest Basic) 4.41 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.74 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 108.1 m3·mol-1 Chemaxon Polarizability 41.06 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.795 Blood Brain Barrier + 0.5913 Caco-2 permeable - 0.669 P-glycoprotein substrate Substrate 0.7287 P-glycoprotein inhibitor I Non-inhibitor 0.7325 P-glycoprotein inhibitor II Non-inhibitor 0.9815 Renal organic cation transporter Non-inhibitor 0.7787 CYP450 2C9 substrate Non-substrate 0.7574 CYP450 2D6 substrate Non-substrate 0.8 CYP450 3A4 substrate Non-substrate 0.5936 CYP450 1A2 substrate Non-inhibitor 0.8607 CYP450 2C9 inhibitor Non-inhibitor 0.6802 CYP450 2D6 inhibitor Non-inhibitor 0.894 CYP450 2C19 inhibitor Inhibitor 0.6343 CYP450 3A4 inhibitor Non-inhibitor 0.7744 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7494 Ames test Non AMES toxic 0.634 Carcinogenicity Non-carcinogens 0.8906 Biodegradation Not ready biodegradable 0.9747 Rat acute toxicity 2.5122 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8323 hERG inhibition (predictor II) Inhibitor 0.5238
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0020900000-f8a7165e6e95a7c25fc7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02du-0090000000-98fdbc51d87230feb8ab Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05n0-0181900000-4093825a45f8216f4503 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-1293300000-6e922598c797a323aa66 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-1539400000-4cb37bdd775bae8a7176 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gcc-4369200000-4257b4006ad4363829ae 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]- 190.5047126 predictedDarkChem Lite v0.1.0 [M-H]- 201.27232 predictedDeepCCS 1.0 (2019) [M+H]+ 192.6857126 predictedDarkChem Lite v0.1.0 [M+H]+ 203.63033 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.4614126 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.79048 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, liver form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Vitamin binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGL
- Uniprot ID
- P06737
- Uniprot Name
- Glycogen phosphorylase, liver form
- Molecular Weight
- 97147.82 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