2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide

Identification

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Name
2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
Accession Number
DB07004
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 279.358
Monoisotopic: 279.104147493
Chemical Formula
C13H17N3O2S
InChI Key
CUKZXTKQBXLMDO-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
IUPAC Name
5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide
SMILES
CCCCC#CC1=CC=C(O1)C(=O)NNC(=S)NC

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
2823014
PubChem Substance
99443475
ChemSpider
2101227
HET
32A
PDB Entries
3gk1

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0237 mg/mLALOGPS
logP1.68ALOGPS
logP2.32ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.3 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.31 m3·mol-1ChemAxon
Polarizability30.89 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8974
Blood Brain Barrier+0.8758
Caco-2 permeable-0.5695
P-glycoprotein substrateNon-substrate0.6447
P-glycoprotein inhibitor INon-inhibitor0.7222
P-glycoprotein inhibitor IINon-inhibitor0.9635
Renal organic cation transporterNon-inhibitor0.9432
CYP450 2C9 substrateNon-substrate0.7795
CYP450 2D6 substrateNon-substrate0.794
CYP450 3A4 substrateNon-substrate0.6473
CYP450 1A2 substrateNon-inhibitor0.6977
CYP450 2C9 inhibitorNon-inhibitor0.5082
CYP450 2D6 inhibitorNon-inhibitor0.9089
CYP450 2C19 inhibitorNon-inhibitor0.7196
CYP450 3A4 inhibitorNon-inhibitor0.8686
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9019
Ames testNon AMES toxic0.5875
CarcinogenicityNon-carcinogens0.7464
BiodegradationNot ready biodegradable0.9655
Rat acute toxicity2.6426 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9421
hERG inhibition (predictor II)Non-inhibitor0.8977
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Furoic acid and derivatives
Direct Parent
Furoic acid and derivatives
Alternative Parents
Thiosemicarbazides / Heteroaromatic compounds / Carboxylic acid hydrazides / Oxacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Furoic acid or derivatives / Heteroaromatic compound / Thiosemicarbazide / Carboxylic acid hydrazide / Oxacycle / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 15:18 / Updated on December 02, 2019 07:33