S-Ethyl-N-Phenyl-Isothiourea

Identification

Name
S-Ethyl-N-Phenyl-Isothiourea
Accession Number
DB03707  (EXPT02689)
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: 180.27
Monoisotopic: 180.072119084
Chemical Formula
C9H12N2S
InChI Key
LAXNJIWNBHHMDO-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
IUPAC Name
(E)-N'-phenyl(ethylsulfanyl)methanimidamide
SMILES
CCS\C(N)=N\C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, endothelialNot AvailableHuman
UNitric oxide synthase, brainNot AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
347590
PubChem Substance
46506739
ChemSpider
308438
BindingDB
50058459
ChEMBL
CHEMBL451666
HET
PTU
PDB Entries
1d1v / 1k2t

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 Solubility0.401 mg/mLALOGPS
logP2.19ALOGPS
logP2.72ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)6.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.38 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.05 m3·mol-1ChemAxon
Polarizability20.21 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9827
Blood Brain Barrier+0.9383
Caco-2 permeable+0.5446
P-glycoprotein substrateNon-substrate0.7831
P-glycoprotein inhibitor INon-inhibitor0.9501
P-glycoprotein inhibitor IINon-inhibitor0.9587
Renal organic cation transporterNon-inhibitor0.7793
CYP450 2C9 substrateNon-substrate0.7944
CYP450 2D6 substrateNon-substrate0.7313
CYP450 3A4 substrateNon-substrate0.8012
CYP450 1A2 substrateInhibitor0.8284
CYP450 2C9 inhibitorNon-inhibitor0.9421
CYP450 2D6 inhibitorNon-inhibitor0.5336
CYP450 2C19 inhibitorNon-inhibitor0.6401
CYP450 3A4 inhibitorNon-inhibitor0.9044
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5234
Ames testNon AMES toxic0.6149
CarcinogenicityNon-carcinogens0.6336
BiodegradationNot ready biodegradable0.916
Rat acute toxicity2.6609 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9468
hERG inhibition (predictor II)Non-inhibitor0.954
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Isothioureas / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Isothiourea / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Sulfenyl compound / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organosulfur compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
Gene Name
NOS3
Uniprot ID
P29474
Uniprot Name
Nitric oxide synthase, endothelial
Molecular Weight
133287.62 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. P...
Gene Name
NOS1
Uniprot ID
P29475
Uniprot Name
Nitric oxide synthase, brain
Molecular Weight
160969.095 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:17