NAV

INHIBITOR Q8467 OF DUPONT MERCK

Identification

Generic Name
INHIBITOR Q8467 OF DUPONT MERCK
DrugBank Accession Number
DB04609
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 596.739
Monoisotopic: 596.24572635
Chemical Formula
C34H36N4O4S
Synonyms
Not Available

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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Benzoyl derivatives / 1,3-diazepanes / Thiazoles / Heteroaromatic compounds / Ureas / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
1,2-diol / 1,3-diazepane / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzoyl / Carbonic acid derivative / Carbonyl group
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ureas, 1,3-thiazole, benzamides, diazepanone (CHEBI:40328)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HFLCERPZYCWLSZ-VKONIRKNSA-N
InChI
InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1
IUPAC Name
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
SMILES
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
448069
PubChem Substance
46507402
ChemSpider
394989
BindingDB
50055589
ChEMBL
CHEMBL301213
ZINC
ZINC000003833859
PDBe Ligand
846
PDB Entries
1qbu

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 Solubility0.00281 mg/mLALOGPS
logP3.83ALOGPS
logP5.18Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.66Chemaxon
pKa (Strongest Basic)0.014Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity167.53 m3·mol-1Chemaxon
Polarizability63.54 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5907
Blood Brain Barrier-0.6875
Caco-2 permeable-0.5689
P-glycoprotein substrateSubstrate0.5682
P-glycoprotein inhibitor INon-inhibitor0.681
P-glycoprotein inhibitor IINon-inhibitor0.8332
Renal organic cation transporterNon-inhibitor0.7636
CYP450 2C9 substrateNon-substrate0.6368
CYP450 2D6 substrateNon-substrate0.8015
CYP450 3A4 substrateNon-substrate0.5361
CYP450 1A2 substrateNon-inhibitor0.7813
CYP450 2C9 inhibitorNon-inhibitor0.5457
CYP450 2D6 inhibitorNon-inhibitor0.9149
CYP450 2C19 inhibitorNon-inhibitor0.5495
CYP450 3A4 inhibitorInhibitor0.6363
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5476
Ames testNon AMES toxic0.6347
CarcinogenicityNon-carcinogens0.9181
BiodegradationNot ready biodegradable0.972
Rat acute toxicity2.3115 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9618
hERG inhibition (predictor II)Inhibitor0.6781
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 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

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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

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52