N-(Chlorophenyl)-N'-hydroxyguanidine
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Identification
- Generic Name
- N-(Chlorophenyl)-N'-hydroxyguanidine
- DrugBank Accession Number
- DB04559
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 185.611
Monoisotopic: 185.0355896 - Chemical Formula
- C7H8ClN3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, endothelial 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Chlorobenzenes
- Alternative Parents
- N-hydroxyguanidines / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organochlorides / Organic oxygen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Guanidine / Hydrocarbon derivative / N-hydroxyguanidine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 130974-86-6
- InChI Key
- JYBXKTLYOMPMQY-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)
- IUPAC Name
- (E)-N''-(4-chlorophenyl)-N-hydroxyguanidine
- SMILES
- N\C(NO)=N/C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 181426
- PubChem Substance
- 46505348
- ChemSpider
- 157824
- ChEMBL
- CHEMBL323202
- PDBe Ligand
- PH3
- PDB Entries
- 1dm6
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 0.627 mg/mL ALOGPS logP 1.1 ALOGPS logP 1.24 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 14.81 Chemaxon pKa (Strongest Basic) 8.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.64 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 59.19 m3·mol-1 Chemaxon Polarizability 17.71 Å3 Chemaxon Number of Rings 1 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 + 0.8603 Blood Brain Barrier + 0.8989 Caco-2 permeable + 0.5516 P-glycoprotein substrate Non-substrate 0.7572 P-glycoprotein inhibitor I Non-inhibitor 0.9494 P-glycoprotein inhibitor II Non-inhibitor 0.9642 Renal organic cation transporter Non-inhibitor 0.8343 CYP450 2C9 substrate Non-substrate 0.7633 CYP450 2D6 substrate Non-substrate 0.8453 CYP450 3A4 substrate Non-substrate 0.7032 CYP450 1A2 substrate Inhibitor 0.5588 CYP450 2C9 inhibitor Non-inhibitor 0.8801 CYP450 2D6 inhibitor Non-inhibitor 0.7326 CYP450 2C19 inhibitor Non-inhibitor 0.7097 CYP450 3A4 inhibitor Non-inhibitor 0.803 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7574 Ames test Non AMES toxic 0.5916 Carcinogenicity Non-carcinogens 0.5365 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6741 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.73 hERG inhibition (predictor II) Non-inhibitor 0.9482
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fb9-2900000000-d8a988fcb4099888e569 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-0900000000-dd995d9e1489d41194cf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-5900000000-18fa91129242a7f35d2c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pc0-9400000000-c26511283f0b616c5fc2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-8163d065973701eaeb44 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fr2-9700000000-87a1613b4b3a33261592 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-9000000000-1bae9bc8d9a369878917 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]- 136.85115 predictedDeepCCS 1.0 (2019) [M+H]+ 139.9903 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.51265 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNitric oxide synthase, endothelial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase, endothelial
- Molecular Weight
- 133287.62 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52