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Identification
Name6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE
Accession NumberDB08665
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 298.2967
Monoisotopic: 298.106590334
Chemical FormulaC15H14N4O3
InChI KeyYCFJZPGDTZVVSM-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Gag-Pol polyproteinProteinunknownNot AvailableHIV-1P04585 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassTertiary amines
Direct ParentAlkyldiarylamines
Alternative Parents
Substituents
  • Alkyldiarylamine
  • Pyrido-para-diazepine
  • Benzodiazepine
  • Para-diazepine
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by...
Gene Name:
gag-pol
Uniprot ID:
P04585
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 ]
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Drug created on September 15, 2010 15:33 / Updated on August 17, 2016 12:24