N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
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Identification
- Generic Name
- N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
- DrugBank Accession Number
- DB08478
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 279.649
Monoisotopic: 279.049857635 - Chemical Formula
- C9H9ClF3N5
- Synonyms
- 2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Chlorobenzenes / Biguanides / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Organopnictogen compounds / Organofluorides / Organochlorides / Imines / Hydrocarbon derivatives show 1 more
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Biguanide / Carboximidamide / Chlorobenzene / Guanidine / Halobenzene show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IGFTZEOFHWPCDL-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
- IUPAC Name
- (E)-N''-[2-chloro-5-(trifluoromethyl)phenyl]-N-(diaminomethylidene)guanidine
- SMILES
- [H]N([H])C(\N=C(N([H])[H])N([H])[H])=N/C1=C(Cl)C=CC(=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 425841
- PubChem Substance
- 99444949
- ChemSpider
- 376783
- BindingDB
- 50195102
- ChEMBL
- CHEMBL219484
- ZINC
- ZINC000000073041
- PDBe Ligand
- RJ1
- PDB Entries
- 3dga
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 0.0329 mg/mL ALOGPS logP 1.14 ALOGPS logP 1.63 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 18.07 Chemaxon pKa (Strongest Basic) 9.65 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.78 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.33 m3·mol-1 Chemaxon Polarizability 22.99 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 + 0.912 Blood Brain Barrier + 0.82 Caco-2 permeable + 0.5841 P-glycoprotein substrate Non-substrate 0.7668 P-glycoprotein inhibitor I Non-inhibitor 0.8899 P-glycoprotein inhibitor II Non-inhibitor 0.8114 Renal organic cation transporter Non-inhibitor 0.7368 CYP450 2C9 substrate Non-substrate 0.7791 CYP450 2D6 substrate Non-substrate 0.8675 CYP450 3A4 substrate Non-substrate 0.693 CYP450 1A2 substrate Non-inhibitor 0.8624 CYP450 2C9 inhibitor Non-inhibitor 0.935 CYP450 2D6 inhibitor Non-inhibitor 0.8085 CYP450 2C19 inhibitor Non-inhibitor 0.8747 CYP450 3A4 inhibitor Non-inhibitor 0.9404 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8268 Ames test Non AMES toxic 0.6236 Carcinogenicity Non-carcinogens 0.6329 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9014 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9818 hERG inhibition (predictor II) Non-inhibitor 0.9015
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002g-8690000000-ddb6489e5385dacdb197 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-737b1b66d32a3e4ec590 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-6090000000-92c5a57ba702193d16f1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-8ec12367e118d89dd74c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6900000000-40ada268c15c44a78419 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00r6-4690000000-7dff8defc01798ee5a1f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-4790000000-a93f1b90e06ada39c72d 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]- 164.46936 predictedDeepCCS 1.0 (2019) [M+H]+ 166.82738 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.11372 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reductive methylation of 2'-deoxyuridine 5'-monophosphate (dUMP) to thymidine 5'-monophosphate (dTMP), using the cosubstrate, 5,10- methylenetetrahydrofolate (CH2H4folate) as a 1-carbon donor and reductant and contributes to the de novo mitochondrial thymidylate biosynthesis pathway
- Specific Function
- folic acid binding
- Gene Name
- TYMS
- Uniprot ID
- P04818
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 35715.65 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 21:32 / Updated at June 12, 2020 16:52