1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
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Identification
- Generic Name
- 1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
- DrugBank Accession Number
- DB07262
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 276.281
Monoisotopic: 276.065651677 - Chemical Formula
- C10H11F3N4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase Not Available Escherichia coli (strain K12) - 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
- Isothioureas / Guanidines / Sulfenyl compounds / Carboximidamides / Organopnictogen compounds / Organofluorides / Imines / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Carboximidamide / Guanidine / Hydrocarbon derivative / Imine / Isothiourea / Organic nitrogen compound / Organofluoride
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DWJNPCRXBNWCJC-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
- IUPAC Name
- N-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
- SMILES
- NC(=N)NC(=N)SCC1=CC=CC(=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PDB Entries
- 2ano
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 0.0226 mg/mL ALOGPS logP 0.94 ALOGPS logP 2.69 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 10.03 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 85.75 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86.33 m3·mol-1 Chemaxon Polarizability 24.64 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 + 0.9335 Blood Brain Barrier + 0.8503 Caco-2 permeable - 0.5569 P-glycoprotein substrate Non-substrate 0.7672 P-glycoprotein inhibitor I Non-inhibitor 0.8861 P-glycoprotein inhibitor II Non-inhibitor 0.8145 Renal organic cation transporter Non-inhibitor 0.654 CYP450 2C9 substrate Non-substrate 0.8093 CYP450 2D6 substrate Non-substrate 0.6843 CYP450 3A4 substrate Non-substrate 0.7749 CYP450 1A2 substrate Inhibitor 0.615 CYP450 2C9 inhibitor Non-inhibitor 0.8489 CYP450 2D6 inhibitor Non-inhibitor 0.639 CYP450 2C19 inhibitor Non-inhibitor 0.7245 CYP450 3A4 inhibitor Non-inhibitor 0.8268 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8055 Ames test Non AMES toxic 0.7066 Carcinogenicity Non-carcinogens 0.87 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9968 hERG inhibition (predictor II) Non-inhibitor 0.8533
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-9720000000-8afbb571fb06d5f09ce2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-9070000000-77341c268ae69774c77f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06di-4590000000-42bbc05a39f4b72d5184 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0290000000-747cc3cd5d2eebb8ac09 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0900000000-f975bf9416fbbfb30f70 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-2900000000-7be4e56b62ca0fd8aba7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00r6-2910000000-1b68f764ccb8fd4fb593 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]- 164.97757 predictedDeepCCS 1.0 (2019) [M+H]+ 167.33557 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.58554 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name
- folA
- Uniprot ID
- P0ABQ4
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 17999.21 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 21:19 / Updated at June 12, 2020 16:52