N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

Identification

Name
N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
Accession Number
DB07946
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 443.851
Monoisotopic: 443.133587263
Chemical Formula
C19H21ClF3N5O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
Aniline and substituted anilines / Phenylalkylamines / Secondary alkylarylamines / Chlorobenzenes / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Amino acids and derivatives / Secondary carboxylic acid amides / Guanidines
show 7 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DZEJHPMTDNDECN-UHFFFAOYSA-N
InChI
InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
IUPAC Name
2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}-N-(2-{[(diaminomethylidene)amino]oxy}ethyl)acetamide
SMILES
[H]N([H])C(=NOCCN([H])C(=O)CC1=C(Cl)C=CC(N([H])CC(F)(F)C2=CC=CC=C2)=C1F)N([H])[H]

References

General References
Not Available
PubChem Compound
10114365
PubChem Substance
99444417
ChemSpider
8289888
BindingDB
50223072
ChEMBL
CHEMBL401842
ZINC
ZINC000034241908
PDBe Ligand
I50
PDB Entries
2r2m

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
logP2.64ChemAxon
pKa (Strongest Acidic)13.21ChemAxon
pKa (Strongest Basic)6.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area114.76 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity108.3 m3·mol-1ChemAxon
Polarizability41.89 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier+0.9391
Caco-2 permeable-0.5845
P-glycoprotein substrateSubstrate0.5342
P-glycoprotein inhibitor IInhibitor0.686
P-glycoprotein inhibitor IINon-inhibitor0.5321
Renal organic cation transporterNon-inhibitor0.5906
CYP450 2C9 substrateNon-substrate0.7758
CYP450 2D6 substrateNon-substrate0.7756
CYP450 3A4 substrateNon-substrate0.5143
CYP450 1A2 substrateInhibitor0.5125
CYP450 2C9 inhibitorNon-inhibitor0.6265
CYP450 2D6 inhibitorNon-inhibitor0.74
CYP450 2C19 inhibitorInhibitor0.5397
CYP450 3A4 inhibitorNon-inhibitor0.7661
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6915
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.7624
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.5492 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9398
hERG inhibition (predictor II)Inhibitor0.7227
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on June 12, 2020 10:52

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