NAV

(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

Identification

Generic Name
(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE
DrugBank Accession Number
DB06890
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 240.3003
Monoisotopic: 240.126263144
Chemical Formula
C15H16N2O
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
ULanosterol 14-alpha demethylaseNot AvailableMycobacterium tuberculosis
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
Phenylpropanes / N-arylamides / Pyridines and derivatives / Fatty amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Heteroaromatic compound / Hydrocarbon derivative / N-arylamide
show 11 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
MODBYAQUXXEFRM-CQSZACIVSA-N
InChI
InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1
IUPAC Name
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide
SMILES
[H][C@](CC)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
670006
PubChem Substance
99443361
ChemSpider
583213
ZINC
ZINC000000030669
PDBe Ligand
1CM
PDB Entries
2ci0

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 Solubility0.175 mg/mLALOGPS
logP2.69ALOGPS
logP2.82Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.25Chemaxon
pKa (Strongest Basic)5.65Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.99 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity72.66 m3·mol-1Chemaxon
Polarizability25.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9926
Blood Brain Barrier+0.9929
Caco-2 permeable+0.7847
P-glycoprotein substrateNon-substrate0.7495
P-glycoprotein inhibitor INon-inhibitor0.8388
P-glycoprotein inhibitor IINon-inhibitor0.9395
Renal organic cation transporterNon-inhibitor0.8718
CYP450 2C9 substrateNon-substrate0.7813
CYP450 2D6 substrateNon-substrate0.8734
CYP450 3A4 substrateNon-substrate0.6355
CYP450 1A2 substrateInhibitor0.807
CYP450 2C9 inhibitorNon-inhibitor0.5391
CYP450 2D6 inhibitorNon-inhibitor0.7786
CYP450 2C19 inhibitorInhibitor0.5113
CYP450 3A4 inhibitorNon-inhibitor0.5309
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8631
Ames testNon AMES toxic0.8836
CarcinogenicityNon-carcinogens0.8215
BiodegradationNot ready biodegradable0.9605
Rat acute toxicity2.4737 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.988
hERG inhibition (predictor II)Non-inhibitor0.8532
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-MSsplash10-00kf-9510000000-7ff5eb49de7976f4f97d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-3930000000-ab39cb513b376d0a9dce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-4940000000-5f07071a640f62015088
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-6900000000-5a767ff8b95b08e173df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-d33065ae410bcd0e1eb5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-6900000000-ba7a99c8d82403e8553c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9610000000-98096badfc736e6b17f4
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]-155.41699
predicted
DeepCCS 1.0 (2019)
[M+H]+157.77501
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.86813
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lanosterol 14-alpha demethylase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Sterol 14-demethylase activity
Specific Function
Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
Gene Name
ERG11
Uniprot ID
P10614
Uniprot Name
Lanosterol 14-alpha demethylase
Molecular Weight
60719.765 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 21:17 / Updated at June 12, 2020 16:52