N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE
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Identification
- Generic Name
- N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB08240
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 377.716
Monoisotopic: 377.02198675 - Chemical Formula
- C17H13ClNO5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFructose-bisphosphate aldolase A 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 naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalenecarboxylic acids and derivatives
- Direct Parent
- Naphthalene-2-carboxanilides
- Alternative Parents
- Aromatic anilides / Aryl phosphomonoesters / Chlorobenzenes / Aryl chlorides / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides / Organic oxides show 1 more
- Substituents
- Aromatic anilide / Aromatic homopolycyclic compound / Aryl chloride / Aryl halide / Aryl phosphate / Aryl phosphomonoester / Carboxamide group / Carboxylic acid derivative / Chlorobenzene / Halobenzene show 14 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H6R6B93QFC
- CAS number
- Not Available
- InChI Key
- RQAQWBFHPMSXKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
- IUPAC Name
- ({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
- SMILES
- OP(O)(=O)OC1=C(C=C2C=CC=CC2=C1)C(=O)NC1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 87517
- PubChem Substance
- 99444711
- ChemSpider
- 78949
- ZINC
- ZINC000002168663
- PDBe Ligand
- N3P
- PDB Entries
- 2ot1
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 0.00204 mg/mL ALOGPS logP 2.63 ALOGPS logP 3.7 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.86 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 95.7 m3·mol-1 Chemaxon Polarizability 35.54 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 + 0.5762 Blood Brain Barrier + 0.8785 Caco-2 permeable - 0.5751 P-glycoprotein substrate Non-substrate 0.7865 P-glycoprotein inhibitor I Non-inhibitor 0.8747 P-glycoprotein inhibitor II Non-inhibitor 0.9557 Renal organic cation transporter Non-inhibitor 0.9354 CYP450 2C9 substrate Non-substrate 0.709 CYP450 2D6 substrate Non-substrate 0.8138 CYP450 3A4 substrate Substrate 0.5133 CYP450 1A2 substrate Inhibitor 0.6213 CYP450 2C9 inhibitor Non-inhibitor 0.6738 CYP450 2D6 inhibitor Non-inhibitor 0.8383 CYP450 2C19 inhibitor Non-inhibitor 0.7177 CYP450 3A4 inhibitor Non-inhibitor 0.8731 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.565 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.6448 Biodegradation Not ready biodegradable 0.9862 Rat acute toxicity 2.6327 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9156 hERG inhibition (predictor II) Non-inhibitor 0.8053
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fka-2951000000-f9208d11721d405095cd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-9eff4f54c57ea6ad4213 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-e76d08b508e40529261a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0092000000-cebc4e1f3f86d5b16c86 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4c65d8e31447205eb069 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9001000000-9925201b54b70f3dd0b2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-96c3f7cff5066c5798c2 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]- 170.31477 predictedDeepCCS 1.0 (2019) [M+H]+ 172.67276 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.73445 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFructose-bisphosphate aldolase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tubulin binding
- Specific Function
- Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
- Gene Name
- ALDOA
- Uniprot ID
- P04075
- Uniprot Name
- Fructose-bisphosphate aldolase A
- Molecular Weight
- 39419.675 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 21:30 / Updated at June 12, 2020 16:52