L-Histidine Beta Naphthylamide
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Identification
- Generic Name
- L-Histidine Beta Naphthylamide
- DrugBank Accession Number
- DB01938
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 280.3244
Monoisotopic: 280.132411154 - Chemical Formula
- C16H16N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHut operon positive regulatory protein Not Available Bacillus subtilis (strain 168) - 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 histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Histidine and derivatives
- Alternative Parents
- Alpha amino acid amides / Naphthalenes / N-arylamides / Aralkylamines / Fatty amides / Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Alpha-amino acid amide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DKDILZBBFKZMRO-OAHLLOKOSA-N
- InChI
- InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1
- IUPAC Name
- (2R)-2-amino-3-(1H-imidazol-5-yl)-N-(naphthalen-2-yl)propanamide
- SMILES
- [H][C@@](N)(CC1=CN=CN1)C(=O)NC1=CC=C2C=CC=CC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6541406
- PubChem Substance
- 46505793
- ChemSpider
- 16744024
- ZINC
- ZINC000008585585
- PDBe Ligand
- HBN
- PDB Entries
- 1vea
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 0.104 mg/mL ALOGPS logP 1.1 ALOGPS logP 1.07 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 12.75 Chemaxon pKa (Strongest Basic) 8.01 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.8 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.79 m3·mol-1 Chemaxon Polarizability 30.46 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 + 0.9763 Blood Brain Barrier + 0.9587 Caco-2 permeable - 0.6575 P-glycoprotein substrate Non-substrate 0.5214 P-glycoprotein inhibitor I Non-inhibitor 0.8638 P-glycoprotein inhibitor II Non-inhibitor 0.8905 Renal organic cation transporter Non-inhibitor 0.8497 CYP450 2C9 substrate Non-substrate 0.8424 CYP450 2D6 substrate Non-substrate 0.8121 CYP450 3A4 substrate Non-substrate 0.6237 CYP450 1A2 substrate Inhibitor 0.7963 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Inhibitor 0.6143 CYP450 2C19 inhibitor Inhibitor 0.5992 CYP450 3A4 inhibitor Inhibitor 0.808 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9037 Ames test Non AMES toxic 0.6977 Carcinogenicity Non-carcinogens 0.8941 Biodegradation Not ready biodegradable 0.9858 Rat acute toxicity 2.2736 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9887 hERG inhibition (predictor II) Non-inhibitor 0.6483
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9720000000-52fde5563c884079fa18 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0590000000-b65913463ae031f80aa1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004u-2590000000-ffda25f8b1dafe4c5a9e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0090000000-4d2d6ee60a48f39575a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052g-4920000000-b125e5ff146778cf5bc7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9000000000-eaae29a6b91f4f1d361a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9500000000-dc4c507e9530ae3bf4a5 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]- 158.72673 predictedDeepCCS 1.0 (2019) [M+H]+ 161.08473 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.74187 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHut operon positive regulatory protein
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Mrna binding
- Specific Function
- Antiterminator that binds to cis-acting regulatory sequences on the mRNA in the presence of histidine, thereby suppressing transcription termination and activating the hut operon for histidine util...
- Gene Name
- hutP
- Uniprot ID
- P10943
- Uniprot Name
- Hut operon positive regulatory protein
- Molecular Weight
- 16195.415 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52