2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

Identification

Generic Name
2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
DrugBank Accession Number
DB04722
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 497.32
Monoisotopic: 496.0880522
Chemical Formula
C22H20Cl2F2N4O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot 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
Medicalerrors
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QNBCEVFVDCKHNZ-AZZXOVNPSA-N
InChI
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/b27-20+/t14-/m1/s1
IUPAC Name
2-(2-{[(2E)-5-chloro-6-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-1-hydroxy-1,2-dihydropyridin-2-ylidene]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
SMILES
C[C@@H](NC(=O)CC1=C(Cl)C=C\C(=N/CC(F)(F)C2=CC=CC=[N+]2[O-])N1O)C1=CC(Cl)=CC=C1

References

General References
Not Available
PubChem Compound
4369429
PubChem Substance
46507669
ChemSpider
3571991
Therapeutic Targets Database
DNC000843
PDBe Ligand
L17
PDB Entries
1z71

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 Solubility0.000809 mg/mLALOGPS
logP4.32ALOGPS
logP1.59ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.03ChemAxon
pKa (Strongest Basic)6.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.87 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity124.2 m3·mol-1ChemAxon
Polarizability47.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9406
Blood Brain Barrier+0.9073
Caco-2 permeable-0.6032
P-glycoprotein substrateNon-substrate0.5197
P-glycoprotein inhibitor INon-inhibitor0.7599
P-glycoprotein inhibitor IINon-inhibitor0.8553
Renal organic cation transporterNon-inhibitor0.8674
CYP450 2C9 substrateNon-substrate0.5744
CYP450 2D6 substrateNon-substrate0.8126
CYP450 3A4 substrateSubstrate0.6463
CYP450 1A2 substrateNon-inhibitor0.6286
CYP450 2C9 inhibitorNon-inhibitor0.637
CYP450 2D6 inhibitorNon-inhibitor0.7906
CYP450 2C19 inhibitorInhibitor0.5161
CYP450 3A4 inhibitorInhibitor0.6118
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8769
Ames testAMES toxic0.5204
CarcinogenicityNon-carcinogens0.7458
BiodegradationNot ready biodegradable0.9923
Rat acute toxicity2.6230 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9678
hERG inhibition (predictor II)Inhibitor0.5113
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 on September 11, 2007 17:49 / Updated on June 12, 2020 16:52