NAV

5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

Identification

Generic Name
5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
DrugBank Accession Number
DB08173
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 401.867
Monoisotopic: 401.06008979
Chemical Formula
C19H16ClN3O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCoagulation factor XNot 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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Thiophene carboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / 2,5-disubstituted thiophenes / Pyridinones / Dihydropyridines / Aryl chlorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams
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Substituents
2,5-disubstituted thiophene / 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative
show 20 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
UCKHUNHXYMAFQM-UHFFFAOYSA-N
InChI
InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
IUPAC Name
N-{2-[(5-chlorothiophen-2-yl)formamido]ethyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide
SMILES
ClC1=CC=C(S1)C(=O)NCCNC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O

References

General References
Not Available
PubChem Compound
10250490
PubChem Substance
99444644
ChemSpider
8425976
BindingDB
50216562
ChEMBL
CHEMBL232566
ZINC
ZINC000003948690
PDBe Ligand
ME1
PDB Entries
2p93

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 Solubility0.00177 mg/mLALOGPS
logP2.83ALOGPS
logP2.53Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.59Chemaxon
pKa (Strongest Basic)-0.77Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.51 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity105.61 m3·mol-1Chemaxon
Polarizability41.57 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9401
Blood Brain Barrier+0.9167
Caco-2 permeable-0.5657
P-glycoprotein substrateSubstrate0.598
P-glycoprotein inhibitor INon-inhibitor0.8042
P-glycoprotein inhibitor IINon-inhibitor0.8828
Renal organic cation transporterNon-inhibitor0.7035
CYP450 2C9 substrateNon-substrate0.7836
CYP450 2D6 substrateNon-substrate0.8014
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.5294
CYP450 2C9 inhibitorInhibitor0.6876
CYP450 2D6 inhibitorNon-inhibitor0.7275
CYP450 2C19 inhibitorInhibitor0.6003
CYP450 3A4 inhibitorInhibitor0.5877
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8606
Ames testNon AMES toxic0.7297
CarcinogenicityNon-carcinogens0.8014
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4359 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9558
hERG inhibition (predictor II)Inhibitor0.795
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, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0351900000-d8292113e1385964057e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0011900000-a06c3c826904f6ab412c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-0981100000-a578bbd455bfe9423115
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-4229000000-3cb760b65379ec438857
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1940000000-56a02d17b037ab064058
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6369000000-b4b621039fadba2b2db3
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]-182.38966
predicted
DeepCCS 1.0 (2019)
[M+H]+184.74765
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.13484
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Coagulation factor X
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
Gene Name
F10
Uniprot ID
P00742
Uniprot Name
Coagulation factor X
Molecular Weight
54731.255 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 21:29 / Updated at June 12, 2020 16:52