(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
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Identification
- Generic Name
- (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- DrugBank Accession Number
- DB08747
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 445.338
Monoisotopic: 444.100747994 - Chemical Formula
- C23H22Cl2N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available - 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 benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodiazepines
- Sub Class
- Not Available
- Direct Parent
- Benzodiazepines
- Alternative Parents
- Dichlorobenzenes / Secondary alkylarylamines / 1,4-diazepines / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Cyclohexenones / Aryl chlorides / Vinylogous amides / Tertiary carboxylic acid amides / Acetamides show 7 more
- Substituents
- 1,3-dichlorobenzene / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Acetamide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 25 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
- JJTPPGUNMJMPLY-QFIPXVFZSA-N
- InChI
- InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
- IUPAC Name
- (10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
- SMILES
- [H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44574544
- PubChem Substance
- 99445218
- ChemSpider
- 24692535
- ChEMBL
- CHEMBL466269
- ZINC
- ZINC000040395712
- PDBe Ligand
- XND
- PDB Entries
- 3gol
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 0.00333 mg/mL ALOGPS logP 5.12 ALOGPS logP 4.1 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 9.57 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 120.12 m3·mol-1 Chemaxon Polarizability 44.96 Å3 Chemaxon Number of Rings 4 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 + 0.9951 Blood Brain Barrier - 0.7517 Caco-2 permeable - 0.5523 P-glycoprotein substrate Substrate 0.8635 P-glycoprotein inhibitor I Inhibitor 0.596 P-glycoprotein inhibitor II Non-inhibitor 0.8542 Renal organic cation transporter Non-inhibitor 0.9282 CYP450 2C9 substrate Non-substrate 0.7574 CYP450 2D6 substrate Non-substrate 0.8121 CYP450 3A4 substrate Substrate 0.7624 CYP450 1A2 substrate Non-inhibitor 0.663 CYP450 2C9 inhibitor Inhibitor 0.5248 CYP450 2D6 inhibitor Non-inhibitor 0.8806 CYP450 2C19 inhibitor Inhibitor 0.6235 CYP450 3A4 inhibitor Non-inhibitor 0.5417 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7003 Ames test Non AMES toxic 0.67 Carcinogenicity Non-carcinogens 0.6845 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5167 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9927 hERG inhibition (predictor II) Non-inhibitor 0.7378
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-ecbf54a7b2504c0449dd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-797b40d3feb7b54ada56 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-508062d169aafdcbe785 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-3001900000-e55003c3207d8fe94288 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0269200000-d4120c214124493650b9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9001000000-1b2244d3b9d3f2804a5b 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]- 194.54744 predictedDeepCCS 1.0 (2019) [M+H]+ 196.94301 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.88622 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Not Available
- 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
- O92972
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 326763.605 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 21:34 / Updated at June 12, 2020 16:52