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

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Identification

Generic Name
N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
DrugBank Accession Number
DB07946
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 443.851
Monoisotopic: 443.133587263
Chemical Formula
C19H21ClF3N5O2
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
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
Affected organisms
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

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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/MSsplash10-0006-0000900000-76cd4af9f87e3b1c3cfc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-6109300000-f5078e05faf859a07406
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ftf-8609400000-2bc381ec2e3929a06a0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-4c0a26b831f2666d234a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-5743b8e2006c36efbeba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f75-6239200000-031651a8c945c177ada4
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]-193.14253
predicted
DeepCCS 1.0 (2019)
[M+H]+195.51768
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.36873
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
Specific Function
calcium ion binding
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 21:27 / Updated at June 12, 2020 16:52