R-95845
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Identification
- Generic Name
- R-95845
- DrugBank Accession Number
- DB07327
- Background
R-95845 is an inhibitor of HIV-1 reverse transcriptase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 440.129
Monoisotopic: 437.95785306 - Chemical Formula
- C17H16Br2N2O2
- Synonyms
- Not Available
- External IDs
- R 95845
- R-95845
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available UGag-Pol 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Alpha amino acid amides / Phenylacetamides / Acetophenones / Aminotoluenes / Aniline and substituted anilines / Aryl alkyl ketones / Benzoyl derivatives / Phenylalkylamines / Bromobenzenes / Secondary alkylarylamines show 7 more
- Substituents
- Acetophenone / Alkyl-phenylketone / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminotoluene / Aniline or substituted anilines / Aralkylamine / Aromatic homomonocyclic compound show 25 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X1KA97Q99G
- CAS number
- 163435-77-6
- InChI Key
- FELUFXCUIYHAPB-INIZCTEOSA-N
- InChI
- InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
- IUPAC Name
- (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide
- SMILES
- CC(=O)C1=C(N[C@H](C(N)=O)C2=C(Br)C=CC=C2Br)C=C(C)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1hni
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 0.00104 mg/mL ALOGPS logP 4.21 ALOGPS logP 4.31 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 12.18 Chemaxon pKa (Strongest Basic) -0.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.21 m3·mol-1 Chemaxon Polarizability 37.1 Å3 Chemaxon Number of Rings 2 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 + 0.9099 Blood Brain Barrier + 0.9593 Caco-2 permeable + 0.5857 P-glycoprotein substrate Non-substrate 0.6626 P-glycoprotein inhibitor I Non-inhibitor 0.5965 P-glycoprotein inhibitor II Non-inhibitor 0.9646 Renal organic cation transporter Non-inhibitor 0.9317 CYP450 2C9 substrate Non-substrate 0.8602 CYP450 2D6 substrate Non-substrate 0.8701 CYP450 3A4 substrate Non-substrate 0.613 CYP450 1A2 substrate Non-inhibitor 0.5788 CYP450 2C9 inhibitor Non-inhibitor 0.5282 CYP450 2D6 inhibitor Non-inhibitor 0.9191 CYP450 2C19 inhibitor Inhibitor 0.7305 CYP450 3A4 inhibitor Non-inhibitor 0.668 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8554 Ames test AMES toxic 0.6883 Carcinogenicity Non-carcinogens 0.5202 Biodegradation Not ready biodegradable 0.994 Rat acute toxicity 2.2273 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9873 hERG inhibition (predictor II) Non-inhibitor 0.7562
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-1109000000-ea4232d18e50a43e308e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-e167b79c7a21e78091a3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0003900000-2d38227788a7918a5dd3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007c-0004900000-ba78ab29a11632177db6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-7009300000-29c891bdec1d8844802e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-0569200000-c736c3dbd149220f7225 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9404000000-63eaed190a7de327eccb 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]- 175.56133 predictedDeepCCS 1.0 (2019) [M+H]+ 177.91933 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.56844 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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]
2. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein and Gag polyprotein may regulate their own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, Gag-Pol and Gag would promote translation, whereas at hig...
- Gene Name
- gag-pol
- Uniprot ID
- P03367
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163278.36 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 21:20 / Updated at June 12, 2020 16:52