NAV

N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE

Identification

Generic Name
N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
DrugBank Accession Number
DB07279
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 355.4739
Monoisotopic: 355.225977187
Chemical Formula
C21H29N3O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 n,n-dialkyl-m-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Toluenes
Direct Parent
N,N-dialkyl-m-toluamides
Alternative Parents
Benzamides / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Secondary alkylarylamines / Aminopyridines and derivatives / Alkyl aryl ethers / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives
show 4 more
Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group
show 18 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
JMPSZYHYDMQFEO-KRWDZBQOSA-N
InChI
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
IUPAC Name
N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide
SMILES
[H][C@](C)(COC1=CC(=CC(C)=C1)C(=O)N(CC)C(C)C)NC1=CC=NC=C1

References

General References
Not Available
PubChem Compound
9820034
PubChem Substance
99443750
ChemSpider
7995783
ChEMBL
CHEMBL1230612
ZINC
ZINC000000602556
PDBe Ligand
896
PDB Entries
2uuj

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 Solubility0.0664 mg/mLALOGPS
logP3.84ALOGPS
logP3.23Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)8.79Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.46 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity106.89 m3·mol-1Chemaxon
Polarizability40.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8939
Caco-2 permeable+0.6163
P-glycoprotein substrateSubstrate0.602
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.582
Renal organic cation transporterNon-inhibitor0.736
CYP450 2C9 substrateNon-substrate0.7853
CYP450 2D6 substrateNon-substrate0.6717
CYP450 3A4 substrateSubstrate0.6873
CYP450 1A2 substrateInhibitor0.6693
CYP450 2C9 inhibitorNon-inhibitor0.6536
CYP450 2D6 inhibitorNon-inhibitor0.6865
CYP450 2C19 inhibitorNon-inhibitor0.5284
CYP450 3A4 inhibitorNon-inhibitor0.6065
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7476
Ames testNon AMES toxic0.5853
CarcinogenicityNon-carcinogens0.7463
BiodegradationNot ready biodegradable0.9957
Rat acute toxicity2.4546 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.986
hERG inhibition (predictor II)Non-inhibitor0.6489
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9434000000-b9ae32450af2923981ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-8795000000-98830374b7261d2aba7c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0492000000-22ccd6e9aa235d9c0e38
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4931000000-9f805ddfcece3c63983e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1930000000-2f4874423d1c3040bd4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008a-9500000000-04ff992bec327b6110bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9443000000-3daf0a4f4cb6296086ae
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]-205.4300467
predicted
DarkChem Lite v0.1.0
[M-H]-189.53642
predicted
DeepCCS 1.0 (2019)
[M+H]+205.9243467
predicted
DarkChem Lite v0.1.0
[M+H]+191.89444
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.9217467
predicted
DarkChem Lite v0.1.0
[M+Na]+198.254
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 21:20 / Updated at June 12, 2020 16:52