NAV

3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

Identification

Generic Name
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
DrugBank Accession Number
DB08470
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 239.2477
Monoisotopic: 239.08587554
Chemical Formula
C14H10FN3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHTH-type transcriptional regulator EthRNot AvailableMycobacterium tuberculosis
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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KMGPJKOKSYGMJD-UHFFFAOYSA-N
InChI
InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)
IUPAC Name
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
SMILES
FC1=CC=C(C=C1)C1=NN=C(N1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
12195517
PubChem Substance
99444941
ChemSpider
16391900
PDBe Ligand
RF2
PDB Entries
3g1l

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 Solubility0.0992 mg/mLALOGPS
logP3.32ALOGPS
logP3.09Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.48Chemaxon
pKa (Strongest Basic)2.25Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.57 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity89.65 m3·mol-1Chemaxon
Polarizability24.69 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9874
Caco-2 permeable+0.5773
P-glycoprotein substrateNon-substrate0.7667
P-glycoprotein inhibitor INon-inhibitor0.8768
P-glycoprotein inhibitor IINon-inhibitor0.92
Renal organic cation transporterNon-inhibitor0.7565
CYP450 2C9 substrateNon-substrate0.8805
CYP450 2D6 substrateNon-substrate0.8864
CYP450 3A4 substrateNon-substrate0.6957
CYP450 1A2 substrateInhibitor0.8292
CYP450 2C9 inhibitorNon-inhibitor0.5418
CYP450 2D6 inhibitorNon-inhibitor0.9452
CYP450 2C19 inhibitorNon-inhibitor0.5088
CYP450 3A4 inhibitorNon-inhibitor0.6278
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7204
Ames testAMES toxic0.5171
CarcinogenicityNon-carcinogens0.8204
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1536 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9743
hERG inhibition (predictor II)Non-inhibitor0.8714
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-MSsplash10-0fe0-2960000000-f48d09725533bbc55f0d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-45565a4a495da58d1609
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-d06e6d7a78500bebc7eb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-587c1af27e24efed796e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p6-0690000000-9406497b440a42bc2d75
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-4ec6c7f3549716d747ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1910000000-5f479fd7a8223041cead
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]-154.02492
predicted
DeepCCS 1.0 (2019)
[M+H]+156.42049
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.46416
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. HTH-type transcriptional regulator EthR
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Involved in the repression of the monooxygenase EthA which is responsible of the formation of the active metabolite of ethionamide (ETH).
Specific Function
Transcription factor activity, sequence-specific dna binding
Gene Name
ethR
Uniprot ID
P9WMC1
Uniprot Name
HTH-type transcriptional regulator EthR
Molecular Weight
23756.465 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 21:32 / Updated at June 12, 2020 16:52