(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
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Identification
- Generic Name
- (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
- DrugBank Accession Number
- DB06941
- Background
(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide is a solid. This compound belongs to the phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. This drug targets the protein S100B.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 277.388
Monoisotopic: 277.136116323 - Chemical Formula
- C13H19N5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtein S100-B 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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Dialkylarylamines / Aniline and substituted anilines / N-methylpiperazines / Trialkylamines / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds show 1 more
- Substituents
- Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Azo compound / Benzenoid / Dialkylarylamine / Hydrocarbon derivative / Monocyclic benzene moiety / N-alkylpiperazine show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KAASZVAHBVMHCO-NXVVXOECSA-N
- InChI
- InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
- IUPAC Name
- (Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea
- SMILES
- CN1CCN(CC1)C1=C(C\N=N/C(N)=S)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42608445
- PubChem Substance
- 99443412
- ChemSpider
- 25056849
- ZINC
- ZINC000053683725
- PDBe Ligand
- 27A
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 0.118 mg/mL ALOGPS logP 2.44 ALOGPS logP 1.74 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 11.82 Chemaxon pKa (Strongest Basic) 7.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.22 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.02 m3·mol-1 Chemaxon Polarizability 29.95 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 + 0.9929 Blood Brain Barrier + 0.9658 Caco-2 permeable + 0.5354 P-glycoprotein substrate Substrate 0.73 P-glycoprotein inhibitor I Inhibitor 0.51 P-glycoprotein inhibitor II Non-inhibitor 0.9086 Renal organic cation transporter Inhibitor 0.6673 CYP450 2C9 substrate Non-substrate 0.8252 CYP450 2D6 substrate Non-substrate 0.671 CYP450 3A4 substrate Non-substrate 0.5828 CYP450 1A2 substrate Non-inhibitor 0.7337 CYP450 2C9 inhibitor Non-inhibitor 0.8408 CYP450 2D6 inhibitor Non-inhibitor 0.7171 CYP450 2C19 inhibitor Non-inhibitor 0.5516 CYP450 3A4 inhibitor Non-inhibitor 0.7508 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.5828 Carcinogenicity Non-carcinogens 0.8474 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5732 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5543 hERG inhibition (predictor II) Inhibitor 0.7138
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1090000000-12539f0254e5987f3510 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9010000000-23ca7b12e390add6090d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9010000000-7a4842e7546a4b8cfe40 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-d367295a04a16a6c7441 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-055b-6930000000-635e606afbafcecbfbdc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0umr-2950000000-fd65e41de4e72237ae69 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]- 163.18564 predictedDeepCCS 1.0 (2019) [M+H]+ 165.54364 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.6368 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtein S100-B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Weakly binds calcium but binds zinc very tightly-distinct binding sites with different affinities exist for both ions on each monomer. Physiological concentrations of potassium ion antagonize the b...
- Gene Name
- S100B
- Uniprot ID
- P04271
- Uniprot Name
- Protein S100-B
- Molecular Weight
- 10712.985 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 21:17 / Updated at June 12, 2020 16:52