(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

Identification

Name
(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
Accession Number
DB06941
Description

(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
Thumb
Weight
Average: 277.388
Monoisotopic: 277.136116323
Chemical Formula
C13H19N5S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProtein S100-BNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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
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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

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
PubChem Compound
42608445
PubChem Substance
99443412
ChemSpider
25056849
ZINC
ZINC000053683725
PDBe Ligand
27A
PDB Entries
3gk2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.118 mg/mLALOGPS
logP2.44ALOGPS
logP1.74ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)7.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.02 m3·mol-1ChemAxon
Polarizability29.95 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9929
Blood Brain Barrier+0.9658
Caco-2 permeable+0.5354
P-glycoprotein substrateSubstrate0.73
P-glycoprotein inhibitor IInhibitor0.51
P-glycoprotein inhibitor IINon-inhibitor0.9086
Renal organic cation transporterInhibitor0.6673
CYP450 2C9 substrateNon-substrate0.8252
CYP450 2D6 substrateNon-substrate0.671
CYP450 3A4 substrateNon-substrate0.5828
CYP450 1A2 substrateNon-inhibitor0.7337
CYP450 2C9 inhibitorNon-inhibitor0.8408
CYP450 2D6 inhibitorNon-inhibitor0.7171
CYP450 2C19 inhibitorNon-inhibitor0.5516
CYP450 3A4 inhibitorNon-inhibitor0.7508
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.5828
CarcinogenicityNon-carcinogens0.8474
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5732 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5543
hERG inhibition (predictor II)Inhibitor0.7138
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on June 12, 2020 10:52

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