NAV

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
结构
MOL SDF PDB SMILES InChI
Similar Structures
Weight
Average: 497.32
Monoisotopic: 496.0880522
Chemical Formula
C22H20Cl2F2N4O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UProthrombin Not Available Humans
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

一般References
Not Available
PubChem Compound
4369429
PubChem Substance
46507669
ChemSpider
3571991
Therapeutic Targets Database
DNC000843
PDBe Ligand
L17
PDB项
1z71

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
财产 Value Source
Water Solubility 0.000809 mg/mL ALOGPS
logP 4.32 ALOGPS
logP 1.59 Chemaxon
logS -5.8 ALOGPS
pKa (Strongest Acidic) 12.03 Chemaxon
pKa (Strongest Basic) 6.31 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 5 Chemaxon
Hydrogen Donor Count 2 Chemaxon
Polar Surface Area 91.87 Å2 Chemaxon
Rotatable Bond Count 7 Chemaxon
Refractivity 124.2 m3·mol-1 Chemaxon
Polarizability 47.28 Å3 Chemaxon
数量的戒指 3 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule Yes Chemaxon
Predicted ADMET Features
财产 Value Probability
Human Intestinal Absorption + 0.9406
Blood Brain Barrier + 0.9073
Caco-2 permeable - 0.6032
P-glycoprotein substrate Non-substrate 0.5197
P-glycoprotein inhibitor I Non-inhibitor 0.7599
P-glycoprotein inhibitor II Non-inhibitor 0.8553
Renal organic cation transporter Non-inhibitor 0.8674
CYP450 2C9 substrate Non-substrate 0.5744
CYP450 2D6 substrate Non-substrate 0.8126
CYP450 3A4 substrate Substrate 0.6463
CYP450 1A2 substrate Non-inhibitor 0.6286
CYP450 2C9 inhibitor Non-inhibitor 0.637
CYP450 2D6 inhibitor Non-inhibitor 0.7906
CYP450 2C19 inhibitor Inhibitor 0.5161
CYP450 3A4 inhibitor Inhibitor 0.6118
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8769
Ames test AMES toxic 0.5204
Carcinogenicity Non-carcinogens 0.7458
Biodegradation Not ready biodegradable 0.9923
Rat acute toxicity 2.6230 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9678
hERG inhibition (predictor II) Inhibitor 0.5113
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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Details 1.Prothrombin
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
分子量
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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52