NAV

5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

Identification

Generic Name
5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
DrugBank Accession Number
DB08656
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 304.3856
Monoisotopic: 304.157563272
Chemical Formula
C20H20N2O
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
UReplicase polyprotein 1abNot AvailableSARS-CoV
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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Aminobenzamides / o-Toluamides / Benzamides / Benzoyl derivatives / Aniline and substituted anilines / Aminotoluenes / Secondary carboxylic acid amides / Amino acids and derivatives / Primary amines / Organopnictogen compounds
show 3 more
Substituents
Amine / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aminotoluene / Aniline or substituted anilines / Aromatic homopolycyclic compound / Benzamide / Benzoic acid or derivatives / Benzoyl
show 16 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SQH4947NDN
CAS number
Not Available
InChI Key
UVERBUNNCOKGNZ-CQSZACIVSA-N
InChI
InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
IUPAC Name
5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
SMILES
[H][C@](C)(NC(=O)C1=C(C)C=CC(N)=C1)C1=CC=CC2=C1C=CC=C2

References

General References
Not Available
PubChem Compound
24941262
PubChem Substance
99445127
ChemSpider
24617535
BindingDB
31524
ChEMBL
CHEMBL549695
ZINC
ZINC000043012570
PDBe Ligand
TTT
PDB Entries
3e9s / 7cjm / 7cmd / 7jir / 7jrn / 7skq

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 Solubility0.000572 mg/mLALOGPS
logP3.79ALOGPS
logP3.86Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)15.47Chemaxon
pKa (Strongest Basic)3.77Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area55.12 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity95.26 m3·mol-1Chemaxon
Polarizability34.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9881
Blood Brain Barrier+0.984
Caco-2 permeable+0.7319
P-glycoprotein substrateNon-substrate0.6989
P-glycoprotein inhibitor INon-inhibitor0.8122
P-glycoprotein inhibitor IINon-inhibitor0.8822
Renal organic cation transporterNon-inhibitor0.9134
CYP450 2C9 substrateNon-substrate0.8103
CYP450 2D6 substrateNon-substrate0.8591
CYP450 3A4 substrateNon-substrate0.5792
CYP450 1A2 substrateInhibitor0.7843
CYP450 2C9 inhibitorInhibitor0.6392
CYP450 2D6 inhibitorNon-inhibitor0.5632
CYP450 2C19 inhibitorNon-inhibitor0.6577
CYP450 3A4 inhibitorNon-inhibitor0.6634
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8258
Ames testAMES toxic0.9404
CarcinogenicityNon-carcinogens0.5771
BiodegradationNot ready biodegradable0.9773
Rat acute toxicity2.3030 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9941
hERG inhibition (predictor II)Non-inhibitor0.757
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/MSsplash10-0a4i-0918000000-44ecfbe1a65c81632614
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7k-0912000000-b9363bc2b4bf5abb4e43
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0901000000-08407a8f547e3e70d208
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0913000000-6aba96c1631e1cf5f346
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9600000000-a5074a0ef543f95fdee4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0900000000-e3374b7617e64a9c9bb4
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]-173.3441
predicted
DeepCCS 1.0 (2019)
[M+H]+175.7021
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.61717
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Replicase polyprotein 1ab
Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Replicase polyprotein 1ab: Multifunctional protein involved in the transcription and replication of viral RNAs. Contains the proteinases responsible for the cleavages of the polyprotein.Host transl...
Gene Name
rep
Uniprot ID
P0C6X7
Uniprot Name
Replicase polyprotein 1ab
Molecular Weight
790241.63 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 21:33 / Updated at June 12, 2020 16:52