R-95845

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
Thumb
Weight
Average: 440.129
Monoisotopic: 437.95785306
Chemical Formula
C17H16Br2N2O2
Synonyms
Not Available
External IDs
  • R 95845
  • R-95845

Pharmacology

Indication

Not Available

Pharmacology
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Drug Discovery
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
UGag-Pol polyproteinNot 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
Medicalerrors
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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
PubChem Compound
446106
PubChem Substance
99443798
ChemSpider
393550
PDBe Ligand
AAA
PDB Entries
1hni

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00104 mg/mLALOGPS
logP4.21ALOGPS
logP4.31ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)-0.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.19 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.21 m3·mol-1ChemAxon
Polarizability37.1 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9099
Blood Brain Barrier+0.9593
Caco-2 permeable+0.5857
P-glycoprotein substrateNon-substrate0.6626
P-glycoprotein inhibitor INon-inhibitor0.5965
P-glycoprotein inhibitor IINon-inhibitor0.9646
Renal organic cation transporterNon-inhibitor0.9317
CYP450 2C9 substrateNon-substrate0.8602
CYP450 2D6 substrateNon-substrate0.8701
CYP450 3A4 substrateNon-substrate0.613
CYP450 1A2 substrateNon-inhibitor0.5788
CYP450 2C9 inhibitorNon-inhibitor0.5282
CYP450 2D6 inhibitorNon-inhibitor0.9191
CYP450 2C19 inhibitorInhibitor0.7305
CYP450 3A4 inhibitorNon-inhibitor0.668
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8554
Ames testAMES toxic0.6883
CarcinogenicityNon-carcinogens0.5202
BiodegradationNot ready biodegradable0.994
Rat acute toxicity2.2273 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9873
hERG inhibition (predictor II)Non-inhibitor0.7562
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  1. 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]
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
  1. 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 on September 15, 2010 21:20 / Updated on June 12, 2020 16:52