NAV

N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

Identification

Generic Name
N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
DrugBank Accession Number
DB07665
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 435.403
Monoisotopic: 435.163057534
Chemical Formula
C19H20F3N7O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 phenylacetamides. These are amide derivatives of phenylacetic acids.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylacetamides
Direct Parent
Phenylacetamides
Alternative Parents
Phenylalkylamines / Aniline and substituted anilines / Benzonitriles / Secondary alkylarylamines / Fluorobenzenes / Pyridines and derivatives / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives
show 9 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle
show 26 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
STHCHQXQLDMISY-UHFFFAOYSA-N
InChI
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
IUPAC Name
2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)-N-(2-{[(diaminomethylidene)amino]oxy}ethyl)acetamide
SMILES
[H]N([H])C(=NOCCN([H])C(=O)CC1=C(C=CC(N([H])CC(F)(F)C2=CC=CC=N2)=C1F)C#N)N([H])[H]

References

General References
Not Available
PubChem Compound
9867609
PubChem Substance
99444136
ChemSpider
8043300
BindingDB
50377622
ChEMBL
CHEMBL257543
ZINC
ZINC000029042456
PDBe Ligand
DKK
PDB Entries
3c27

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 Solubility0.0333 mg/mLALOGPS
logP1.85ALOGPS
logP1.06Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.76Chemaxon
pKa (Strongest Basic)7.01Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area151.44 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity106.69 m3·mol-1Chemaxon
Polarizability40.51 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9451
Blood Brain Barrier+0.8198
Caco-2 permeable-0.6037
P-glycoprotein substrateSubstrate0.548
P-glycoprotein inhibitor IInhibitor0.6812
P-glycoprotein inhibitor IIInhibitor0.6526
Renal organic cation transporterNon-inhibitor0.5621
CYP450 2C9 substrateNon-substrate0.8517
CYP450 2D6 substrateNon-substrate0.7831
CYP450 3A4 substrateNon-substrate0.5164
CYP450 1A2 substrateNon-inhibitor0.5752
CYP450 2C9 inhibitorNon-inhibitor0.6467
CYP450 2D6 inhibitorNon-inhibitor0.7772
CYP450 2C19 inhibitorNon-inhibitor0.5446
CYP450 3A4 inhibitorNon-inhibitor0.5381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5904
Ames testNon AMES toxic0.5202
CarcinogenicityNon-carcinogens0.8619
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6096 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9533
hERG inhibition (predictor II)Inhibitor0.7616
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/MSsplash10-000i-0000900000-77527ebee27003c24dd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009100000-1f7029135cc0446b4fb6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02bf-9208300000-3daf9e5accb34b6f4bb1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-4139100000-fcad85add45cfa68c112
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-7926300000-6e368e20358f40467e88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r6-6119000000-3c3fc07bc8f4d3a90b4c
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]-193.99525
predicted
DeepCCS 1.0 (2019)
[M+H]+196.35326
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.10435
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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
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 at September 15, 2010 21:24 / Updated at June 12, 2020 16:52