5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
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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
- Weight
- Average: 304.3856
Monoisotopic: 304.157563272 - Chemical Formula
- C20H20N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UReplicase polyprotein 1ab Not Available SARS-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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 0.000572 mg/mL ALOGPS logP 3.79 ALOGPS logP 3.86 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 15.47 Chemaxon pKa (Strongest Basic) 3.77 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 55.12 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 95.26 m3·mol-1 Chemaxon Polarizability 34.32 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9881 Blood Brain Barrier + 0.984 Caco-2 permeable + 0.7319 P-glycoprotein substrate Non-substrate 0.6989 P-glycoprotein inhibitor I Non-inhibitor 0.8122 P-glycoprotein inhibitor II Non-inhibitor 0.8822 Renal organic cation transporter Non-inhibitor 0.9134 CYP450 2C9 substrate Non-substrate 0.8103 CYP450 2D6 substrate Non-substrate 0.8591 CYP450 3A4 substrate Non-substrate 0.5792 CYP450 1A2 substrate Inhibitor 0.7843 CYP450 2C9 inhibitor Inhibitor 0.6392 CYP450 2D6 inhibitor Non-inhibitor 0.5632 CYP450 2C19 inhibitor Non-inhibitor 0.6577 CYP450 3A4 inhibitor Non-inhibitor 0.6634 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8258 Ames test AMES toxic 0.9404 Carcinogenicity Non-carcinogens 0.5771 Biodegradation Not ready biodegradable 0.9773 Rat acute toxicity 2.3030 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9941 hERG inhibition (predictor II) Non-inhibitor 0.757
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0918000000-44ecfbe1a65c81632614 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f7k-0912000000-b9363bc2b4bf5abb4e43 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-0901000000-08407a8f547e3e70d208 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-0913000000-6aba96c1631e1cf5f346 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9600000000-a5074a0ef543f95fdee4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-0900000000-e3374b7617e64a9c9bb4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.3441 predictedDeepCCS 1.0 (2019) [M+H]+ 175.7021 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.61717 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsReplicase 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
- 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