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6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE

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Identification

Generic Name
6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE
DrugBank Accession Number
DB08665
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 298.2967
Monoisotopic: 298.106590334
Chemical Formula
C15H14N4O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
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
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 alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Alkyldiarylamines
Alternative Parents
Pyridodiazepines / Benzodiazepines / Nitroaromatic compounds / 1,4-diazepines / Pyridines and derivatives / Benzenoids / Imidolactams / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds
show 8 more
Substituents
Alkyldiarylamine / Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodiazepine / C-nitro compound / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KOO1113T0V
CAS number
Not Available
InChI Key
YCFJZPGDTZVVSM-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
IUPAC Name
2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILES
CCN1C2=CC(=CC=C2N(C)C(=O)C2=C1N=CC=C2)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
447012
PubChem Substance
99445136
ChemSpider
394224
BindingDB
1642
ChEMBL
CHEMBL71927
PDBe Ligand
U05
PDB Entries
1lw2 / 1rt3 / 1rth

Clinical Trials

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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 Solubility0.255 mg/mLALOGPS
logP2.08ALOGPS
logP2.29Chemaxon
logS-3.1ALOGPS
pKa (Strongest Basic)2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area79.58 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity81.26 m3·mol-1Chemaxon
Polarizability29.65 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9818
Blood Brain Barrier+0.9646
Caco-2 permeable-0.5157
P-glycoprotein substrateSubstrate0.5281
P-glycoprotein inhibitor INon-inhibitor0.703
P-glycoprotein inhibitor IINon-inhibitor0.7381
Renal organic cation transporterNon-inhibitor0.8104
CYP450 2C9 substrateNon-substrate0.8146
CYP450 2D6 substrateNon-substrate0.8355
CYP450 3A4 substrateSubstrate0.623
CYP450 1A2 substrateNon-inhibitor0.5732
CYP450 2C9 inhibitorInhibitor0.5727
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.7253
CYP450 3A4 inhibitorNon-inhibitor0.7093
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5459
Ames testAMES toxic0.8243
CarcinogenicityNon-carcinogens0.7139
BiodegradationNot ready biodegradable0.9298
Rat acute toxicity2.5189 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.917
hERG inhibition (predictor II)Non-inhibitor0.6924
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-MSsplash10-00dl-0490000000-572ae6c8fb91fec448da
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]-178.3571216
predicted
DarkChem Lite v0.1.0
[M-H]-158.25293
predicted
DeepCCS 1.0 (2019)
[M+H]+178.9669216
predicted
DarkChem Lite v0.1.0
[M+H]+160.61095
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.7130216
predicted
DarkChem Lite v0.1.0
[M+Na]+166.70409
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]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52