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

Identification

Name
6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE
Accession Number
DB08665
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 298.2967
Monoisotopic: 298.106590334
Chemical Formula
C15H14N4O3
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[9.4.0.0³,⁸]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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
Not Available

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)3.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area82.26 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.26 m3·mol-1ChemAxon
Polarizability29.6 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-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

Taxonomy

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 / Benzodiazepine / Pyrido-para-diazepine / Nitroaromatic compound / Para-diazepine / Pyridine / Imidolactam / Benzenoid / Heteroaromatic compound / Vinylogous amide
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
HIV-1
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. [PubMed:10592235]

Drug created on September 15, 2010 15:33 / Updated on December 01, 2017 16:07