N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

Identification

Name
N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
Accession Number
DB08478
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 279.649
Monoisotopic: 279.049857635
Chemical Formula
C9H9ClF3N5
InChI Key
IGFTZEOFHWPCDL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
IUPAC Name
(E)-N''-[2-chloro-5-(trifluoromethyl)phenyl]-N-(diaminomethylidene)guanidine
SMILES
[H]N([H])C(\N=C(N([H])[H])N([H])[H])=N/C1=C(Cl)C=CC(=C1)C(F)(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot 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
425841
PubChem Substance
99444949
ChemSpider
376783
BindingDB
50195102
ChEMBL
CHEMBL219484
ZINC
ZINC000000073041
PDBe Ligand
RJ1
PDB Entries
3dga

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 Solubility0.0329 mg/mLALOGPS
logP1.14ALOGPS
logP1.63ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)18.07ChemAxon
pKa (Strongest Basic)9.65ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.78 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.33 m3·mol-1ChemAxon
Polarizability22.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.912
Blood Brain Barrier+0.82
Caco-2 permeable+0.5841
P-glycoprotein substrateNon-substrate0.7668
P-glycoprotein inhibitor INon-inhibitor0.8899
P-glycoprotein inhibitor IINon-inhibitor0.8114
Renal organic cation transporterNon-inhibitor0.7368
CYP450 2C9 substrateNon-substrate0.7791
CYP450 2D6 substrateNon-substrate0.8675
CYP450 3A4 substrateNon-substrate0.693
CYP450 1A2 substrateNon-inhibitor0.8624
CYP450 2C9 inhibitorNon-inhibitor0.935
CYP450 2D6 inhibitorNon-inhibitor0.8085
CYP450 2C19 inhibitorNon-inhibitor0.8747
CYP450 3A4 inhibitorNon-inhibitor0.9404
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8268
Ames testNon AMES toxic0.6236
CarcinogenicityNon-carcinogens0.6329
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9014 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9818
hERG inhibition (predictor II)Non-inhibitor0.9015
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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Chlorobenzenes / Biguanides / Aryl chlorides / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Organopnictogen compounds / Organofluorides / Organochlorides / Imines / Hydrocarbon derivatives
show 1 more
Substituents
Trifluoromethylbenzene / Biguanide / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Guanidine / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboximidamide
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
Gene Name
TYMS
Uniprot ID
P04818
Uniprot Name
Thymidylate synthase
Molecular Weight
35715.65 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 15:32 / Updated on March 01, 2020 20:18

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