NAV

1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene

Identification

Generic Name
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
DrugBank Accession Number
DB07262
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 276.281
Monoisotopic: 276.065651677
Chemical Formula
C10H11F3N4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydrofolate reductaseNot AvailableEscherichia coli (strain K12)
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 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
Isothioureas / Guanidines / Sulfenyl compounds / Carboximidamides / Organopnictogen compounds / Organofluorides / Imines / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Carboximidamide / Guanidine / Hydrocarbon derivative / Imine / Isothiourea / Organic nitrogen compound / Organofluoride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DWJNPCRXBNWCJC-UHFFFAOYSA-N
InChI
InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
IUPAC Name
N-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
SMILES
NC(=N)NC(=N)SCC1=CC=CC(=C1)C(F)(F)F

References

General References
Not Available
PubChem Compound
9543472
PubChem Substance
99443733
ChemSpider
7822426
BindingDB
18052
ChEMBL
CHEMBL387262
PDBe Ligand
817
PDB Entries
2ano

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 Solubility0.0226 mg/mLALOGPS
logP0.94ALOGPS
logP2.69Chemaxon
logS-4.1ALOGPS
pKa (Strongest Basic)10.03Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area85.75 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity86.33 m3·mol-1Chemaxon
Polarizability24.64 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9335
Blood Brain Barrier+0.8503
Caco-2 permeable-0.5569
P-glycoprotein substrateNon-substrate0.7672
P-glycoprotein inhibitor INon-inhibitor0.8861
P-glycoprotein inhibitor IINon-inhibitor0.8145
Renal organic cation transporterNon-inhibitor0.654
CYP450 2C9 substrateNon-substrate0.8093
CYP450 2D6 substrateNon-substrate0.6843
CYP450 3A4 substrateNon-substrate0.7749
CYP450 1A2 substrateInhibitor0.615
CYP450 2C9 inhibitorNon-inhibitor0.8489
CYP450 2D6 inhibitorNon-inhibitor0.639
CYP450 2C19 inhibitorNon-inhibitor0.7245
CYP450 3A4 inhibitorNon-inhibitor0.8268
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8055
Ames testNon AMES toxic0.7066
CarcinogenicityNon-carcinogens0.87
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9826 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9968
hERG inhibition (predictor II)Non-inhibitor0.8533
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-MSsplash10-052f-9720000000-8afbb571fb06d5f09ce2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-9070000000-77341c268ae69774c77f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06di-4590000000-42bbc05a39f4b72d5184
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0290000000-747cc3cd5d2eebb8ac09
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0900000000-f975bf9416fbbfb30f70
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-2900000000-7be4e56b62ca0fd8aba7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-2910000000-1b68f764ccb8fd4fb593
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]-164.97757
predicted
DeepCCS 1.0 (2019)
[M+H]+167.33557
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.58554
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydrofolate reductase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nadp binding
Specific Function
Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
Gene Name
folA
Uniprot ID
P0ABQ4
Uniprot Name
Dihydrofolate reductase
Molecular Weight
17999.21 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 21:19 / Updated at June 12, 2020 16:52