NAV

R-82913

Identification

Generic Name
R-82913
DrugBank Accession Number
DB08598
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 321.868
Monoisotopic: 321.106646052
Chemical Formula
C16H20ClN3S
Synonyms
Not Available
External IDs
  • NSC-637653
  • R 82913
  • R-82913
  • R82913
  • TIBO-R-82913
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Pharmacology

Indication

Not Available

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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
1,4-benzodiazepines
Alternative Parents
Benzimidazoles / Aralkylamines / 1,4-diazepines / N-substituted imidazoles / Imidazolethiones / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Trialkylamines / Thioureas
show 4 more
Substituents
1,4-benzodiazepine / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4FOI87E52P
CAS number
126347-69-1
InChI Key
RCSLUNOLLUVOOG-NSHDSACASA-N
InChI
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
IUPAC Name
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-2-thione
SMILES
C[C@H]1CN2C(=S)NC3=CC(Cl)=CC(CN1CC=C(C)C)=C23

References

General References
Not Available
PubChem Compound
3000237
PubChem Substance
99445069
ChemSpider
2271908
BindingDB
1868
ChEMBL
CHEMBL293498
PDBe Ligand
TB9
PDB Entries
1rev / 1tvr

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0313 mg/mLALOGPS
logP3.22ALOGPS
logP4.23Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.72Chemaxon
pKa (Strongest Basic)6.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area18.51 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity96.02 m3·mol-1Chemaxon
Polarizability35.61 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.874
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.7621
P-glycoprotein inhibitor IInhibitor0.8355
P-glycoprotein inhibitor IIInhibitor0.7956
Renal organic cation transporterInhibitor0.6118
CYP450 2C9 substrateNon-substrate0.8246
CYP450 2D6 substrateNon-substrate0.7843
CYP450 3A4 substrateSubstrate0.6066
CYP450 1A2 substrateInhibitor0.5787
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.7103
CYP450 2C19 inhibitorInhibitor0.5169
CYP450 3A4 inhibitorInhibitor0.7439
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8873
Ames testNon AMES toxic0.5637
CarcinogenicityNon-carcinogens0.8907
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5711 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7356
hERG inhibition (predictor II)Inhibitor0.5492
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-MSsplash10-05mo-9142000000-4421cd421fd431bb267a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-d09625795d80fa4cf417
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0096000000-2a2f1c53e09457ab1405
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0089000000-121a412f6d580de69820
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-0095000000-5b06a9c7df073c924ac7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-2390000000-41eb7765b6d7be713265
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9150000000-af9962d51a5351846eab
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.79283
predicted
DeepCCS 1.0 (2019)
[M+H]+173.1508
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.56036
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-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
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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]
Details2. Gag-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
  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 at September 15, 2010 21:33 / Updated at June 12, 2020 16:52