N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
Star0
Identification
- Generic Name
- N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
- DrugBank Accession Number
- DB08031
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 446.5381
Monoisotopic: 446.220557458 - Chemical Formula
- C27H30N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids
- Alternative Parents
- Indolecarboxamides and derivatives / 3-alkylindoles / Alkyl aryl ethers / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Azacyclic compounds / Monocarboxylic acids and derivatives show 6 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Ether / Heteroaromatic compound show 18 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
- LNQWELVSNCYKDU-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
- IUPAC Name
- 2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2(7),3,5,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid
- SMILES
- CC(C)(NC(=O)C1=CC=C2C(=C1)N1CCOC3=C(C=CC=C3)C1=C2C1CCCCC1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987832
- PubChem Substance
- 99444502
- ChemSpider
- 10160305
- BindingDB
- 50199050
- ChEMBL
- CHEMBL216647
- ZINC
- ZINC000016051938
- PDBe Ligand
- JTP
- PDB Entries
- 2dxs
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 0.000943 mg/mL ALOGPS logP 5.17 ALOGPS logP 5.2 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 3.79 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.56 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 127.01 m3·mol-1 Chemaxon Polarizability 50 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8882 Blood Brain Barrier - 0.8725 Caco-2 permeable - 0.6784 P-glycoprotein substrate Substrate 0.7024 P-glycoprotein inhibitor I Non-inhibitor 0.8913 P-glycoprotein inhibitor II Non-inhibitor 0.9052 Renal organic cation transporter Non-inhibitor 0.8235 CYP450 2C9 substrate Non-substrate 0.8167 CYP450 2D6 substrate Non-substrate 0.7421 CYP450 3A4 substrate Substrate 0.6494 CYP450 1A2 substrate Non-inhibitor 0.7588 CYP450 2C9 inhibitor Non-inhibitor 0.6148 CYP450 2D6 inhibitor Non-inhibitor 0.8866 CYP450 2C19 inhibitor Inhibitor 0.5499 CYP450 3A4 inhibitor Inhibitor 0.5764 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.7667 Carcinogenicity Non-carcinogens 0.7929 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5865 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9946 hERG inhibition (predictor II) Inhibitor 0.5616
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-2100900000-10d4457f85174a16b594 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1009800000-bf360bd66076fbf9dd39 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0k9w-2109600000-ff2cdef0ee726b4b9f9d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009200000-66693c15c049483dbb81 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0019100000-50b865d608b23658b0cc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9006200000-c9317dfef0087b38d448 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]- 201.52882 predictedDeepCCS 1.0 (2019) [M+H]+ 203.9244 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.08264 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 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 21:27 / Updated at June 12, 2020 16:52