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

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
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
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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
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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
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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
PubChem Compound
42608445
PubChem Substance
99443412
ChemSpider
25056849
ZINC
ZINC000053683725
PDBe Ligand
27A

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/MSsplash10-004i-1090000000-12539f0254e5987f3510
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9010000000-23ca7b12e390add6090d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9010000000-7a4842e7546a4b8cfe40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-d367295a04a16a6c7441
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-055b-6930000000-635e606afbafcecbfbdc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0umr-2950000000-fd65e41de4e72237ae69
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.18564
predicted
DeepCCS 1.0 (2019)
[M+H]+165.54364
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.6368
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52