NAV

1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea

Identification

Generic Name
1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea
DrugBank Accession Number
DB07961
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 363.264
Monoisotopic: 362.015972508
Chemical Formula
C16H12Cl2N4S
Synonyms
Not Available
External IDs
  • R-100943
  • R100943
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
Benzonitriles / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Nitriles / Carboximidamides / Carboxamidines / Organosulfur compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
1,3-dichlorobenzene / Amidine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzonitrile / Carbonitrile / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NWKJBFSBEAMDBE-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
IUPAC Name
3-[(1Z)-1-amino-2-(2,6-dichlorophenyl)ethylidene]-1-(4-cyanophenyl)thiourea
SMILES
[H]N([H])C(\CC1=C(Cl)C=CC=C1Cl)=N/C(=S)N([H])C1=CC=C(C=C1)C#N

References

General References
Not Available
PubChem Compound
5496892
PubChem Substance
99444432
ChemSpider
4587908
ChEMBL
CHEMBL303457
ZINC
ZINC000018430815
PDBe Ligand
IET
PDB Entries
1s6p

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 Solubility0.00176 mg/mLALOGPS
logP4.1ALOGPS
logP4.27Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.46Chemaxon
pKa (Strongest Basic)5.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.2 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity99.19 m3·mol-1Chemaxon
Polarizability35.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6953
Blood Brain Barrier+0.8464
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.7467
P-glycoprotein inhibitor INon-inhibitor0.5767
P-glycoprotein inhibitor IINon-inhibitor0.5532
Renal organic cation transporterNon-inhibitor0.6326
CYP450 2C9 substrateNon-substrate0.5558
CYP450 2D6 substrateNon-substrate0.7939
CYP450 3A4 substrateNon-substrate0.6251
CYP450 1A2 substrateInhibitor0.8354
CYP450 2C9 inhibitorNon-inhibitor0.5061
CYP450 2D6 inhibitorInhibitor0.7567
CYP450 2C19 inhibitorInhibitor0.7676
CYP450 3A4 inhibitorInhibitor0.8721
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9057
Ames testNon AMES toxic0.622
CarcinogenicityNon-carcinogens0.6961
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9103 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9327
hERG inhibition (predictor II)Non-inhibitor0.8489
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-MSsplash10-014i-2900000000-45b59be49d021fc751fc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0109000000-96d113d4cbc980460858
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0109000000-29a98bee4448acfbc2b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0679000000-ab876ff79dd35902e88e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9310000000-d73188d5c1e5c2443582
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-2930000000-9b78c3676ce9bd007f4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-5910000000-462f2cf6ca30d3da3fc7
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]-170.95503
predicted
DeepCCS 1.0 (2019)
[M+H]+173.31303
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.79031
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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 21:27 / Updated at June 12, 2020 16:52