3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE

Identification

Generic Name
3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE
DrugBank Accession Number
DB08614
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 488.481
Monoisotopic: 488.134125171
Chemical Formula
C20H23F3N4O5S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChymotrypsin-like elastase family member 1Not 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

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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Pyridinones / Dihydropyridines / Sulfuric acid diamides / Benzene and substituted derivatives / Heteroaromatic compounds / Alpha-haloketones / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
2-phenylpyridine / Alkyl fluoride / Alkyl halide / Alpha-haloketone / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MYFMPKCOIMRDDD-KRWDZBQOSA-N
InChI
InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
IUPAC Name
2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
SMILES
[H][C@](NC(=O)CN1C(=O)C(NS(=O)(=O)NC)=CC=C1C1=CC=CC=C1)(C(C)C)C(=O)C(F)(F)F

References

General References
Not Available
PubChem Compound
5289460
PubChem Substance
99445085
ChemSpider
4451426
ZINC
ZINC000003870910
PDBe Ligand
TFK
PDB Entries
1eas

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 Solubility0.00659 mg/mLALOGPS
logP2.45ALOGPS
logP1.03Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.97Chemaxon
pKa (Strongest Basic)0.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area124.68 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity115.91 m3·mol-1Chemaxon
Polarizability45.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9618
Blood Brain Barrier+0.5996
Caco-2 permeable-0.6287
P-glycoprotein substrateSubstrate0.6235
P-glycoprotein inhibitor IInhibitor0.5369
P-glycoprotein inhibitor IINon-inhibitor0.8155
Renal organic cation transporterNon-inhibitor0.8749
CYP450 2C9 substrateNon-substrate0.6486
CYP450 2D6 substrateNon-substrate0.7912
CYP450 3A4 substrateSubstrate0.6491
CYP450 1A2 substrateNon-inhibitor0.7368
CYP450 2C9 inhibitorNon-inhibitor0.5441
CYP450 2D6 inhibitorNon-inhibitor0.8449
CYP450 2C19 inhibitorNon-inhibitor0.5086
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8355
Ames testNon AMES toxic0.611
CarcinogenicityNon-carcinogens0.5686
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5396 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9718
hERG inhibition (predictor II)Inhibitor0.684
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 MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0121900000-5d81f8583405836646a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-029i-0042900000-0e156a8b0d5d783ef095
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1293000000-2ef5a58acb2a178869e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01oy-0092300000-d53343c7cc78d3a41ad8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-4923000000-50e4f0f5a26fe44b766c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f9w-0492000000-ece3bf2ab564b6bbd902
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]-193.99739
predicted
DeepCCS 1.0 (2019)
[M+H]+196.39296
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.30548
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA1
Uniprot ID
Q9UNI1
Uniprot Name
Chymotrypsin-like elastase family member 1
Molecular Weight
27797.995 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 21:33 / Updated at June 12, 2020 16:52