Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea
- DrugBank Accession Number
- DB07961
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea (DB07961)
- Weight
- Average: 363.264
Monoisotopic: 362.015972508 - Chemical Formula
- C16H12Cl2N4S
- Synonyms
- Not Available
- External IDs
- R-100943
- R100943
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Dichlorobenzenes
- Alternative Parents
- Benzonitriles / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Nitriles / Carboximidamides / Carboxamidines / Organosulfur compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1,3-dichlorobenzene / Amidine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzonitrile / Carbonitrile / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NWKJBFSBEAMDBE-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
- IUPAC Name
- 3-[(1Z)-1-amino-2-(2,6-dichlorophenyl)ethylidene]-1-(4-cyanophenyl)thiourea
- SMILES
- [H]N([H])C(\CC1=C(Cl)C=CC=C1Cl)=N/C(=S)N([H])C1=CC=C(C=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5496892
- PubChem Substance
- 99444432
- ChemSpider
- 4587908
- ChEMBL
- CHEMBL303457
- ZINC
- ZINC000018430815
- PDBe Ligand
- IET
- PDB Entries
- 1s6p
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 0.00176 mg/mL ALOGPS logP 4.1 ALOGPS logP 4.27 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 11.46 Chemaxon pKa (Strongest Basic) 5.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.2 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 99.19 m3·mol-1 Chemaxon Polarizability 35.01 Å3 Chemaxon Number of Rings 2 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 + 0.6953 Blood Brain Barrier + 0.8464 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7467 P-glycoprotein inhibitor I Non-inhibitor 0.5767 P-glycoprotein inhibitor II Non-inhibitor 0.5532 Renal organic cation transporter Non-inhibitor 0.6326 CYP450 2C9 substrate Non-substrate 0.5558 CYP450 2D6 substrate Non-substrate 0.7939 CYP450 3A4 substrate Non-substrate 0.6251 CYP450 1A2 substrate Inhibitor 0.8354 CYP450 2C9 inhibitor Non-inhibitor 0.5061 CYP450 2D6 inhibitor Inhibitor 0.7567 CYP450 2C19 inhibitor Inhibitor 0.7676 CYP450 3A4 inhibitor Inhibitor 0.8721 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9057 Ames test Non AMES toxic 0.622 Carcinogenicity Non-carcinogens 0.6961 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9103 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9327 hERG inhibition (predictor II) Non-inhibitor 0.8489
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-2900000000-45b59be49d021fc751fc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0109000000-96d113d4cbc980460858 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-29a98bee4448acfbc2b9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0679000000-ab876ff79dd35902e88e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9310000000-d73188d5c1e5c2443582 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-2930000000-9b78c3676ce9bd007f4c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-5910000000-462f2cf6ca30d3da3fc7 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]- 170.95503 predictedDeepCCS 1.0 (2019) [M+H]+ 173.31303 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.79031 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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 21:27 / Updated at June 12, 2020 16:52