NAV

3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

Identification

Generic Name
3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
DrugBank Accession Number
DB07805
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 279.686
Monoisotopic: 279.063776365
Chemical Formula
C12H13ClF3NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UD-alanine--D-alanine ligaseNot AvailableStaphylococcus aureus (strain COL)
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
Anilides / N-arylamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organofluorides / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl fluorides
show 1 more
Substituents
Alkyl chloride / Alkyl fluoride / Alkyl halide / Anilide / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-arylamide
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UHV4C5JZ3C
CAS number
Not Available
InChI Key
QCQZFHOGRCQNIH-UHFFFAOYSA-N
InChI
InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
IUPAC Name
3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILES
CC(C)(CCl)C(=O)NC1=CC=C(C=C1)C(F)(F)F

References

General References
Not Available
PubChem Compound
3783853
PubChem Substance
99444276
ChemSpider
3011900
ChEMBL
CHEMBL463588
ZINC
ZINC000003104468
PDBe Ligand
G1L
PDB Entries
2i80

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 Solubility0.00685 mg/mLALOGPS
logP3.28ALOGPS
logP3.96Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.81Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.1 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity65.42 m3·mol-1Chemaxon
Polarizability24.81 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9983
Caco-2 permeable+0.6852
P-glycoprotein substrateNon-substrate0.8128
P-glycoprotein inhibitor INon-inhibitor0.9005
P-glycoprotein inhibitor IINon-inhibitor0.8585
Renal organic cation transporterNon-inhibitor0.9025
CYP450 2C9 substrateNon-substrate0.8005
CYP450 2D6 substrateNon-substrate0.7892
CYP450 3A4 substrateSubstrate0.6076
CYP450 1A2 substrateInhibitor0.6278
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.755
CYP450 2C19 inhibitorInhibitor0.6251
CYP450 3A4 inhibitorNon-inhibitor0.7511
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5093
Ames testNon AMES toxic0.8237
CarcinogenicityNon-carcinogens0.6012
BiodegradationNot ready biodegradable0.986
Rat acute toxicity2.5931 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9897
hERG inhibition (predictor II)Non-inhibitor0.8347
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-MSsplash10-03du-2930000000-d159b65db4bf57ed4474
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-8c140e27320acc4bedc2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-9115baada61d13502b4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lu-7690000000-e64e8e2848ad36ece435
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0890000000-c7e425bbf5241c53160b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9710000000-957f6263e67ff28be760
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-3d37b820167b665ee2c5
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]-164.60252
predicted
DeepCCS 1.0 (2019)
[M+H]+166.96053
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.70023
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. D-alanine--D-alanine ligase
Kind
Protein
Organism
Staphylococcus aureus (strain COL)
Pharmacological action
Unknown
General Function
Manganese ion binding
Specific Function
Cell wall formation.
Gene Name
ddl
Uniprot ID
Q5HEB7
Uniprot Name
D-alanine--D-alanine ligase
Molecular Weight
40230.285 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 21:26 / Updated at June 12, 2020 16:52