NAV

SD146

Identification

Generic Name
SD146
DrugBank Accession Number
DB02729
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 824.9243
Monoisotopic: 824.343466558
Chemical Formula
C49H44N8O5
Synonyms
  • 3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(1H-benzimidazol-2-yl)benzamide]
External IDs
  • SD-146
  • SD146

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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Benzamides / Benzoyl derivatives / 1,3-diazepanes / Imidazoles / Heteroaromatic compounds / Ureas / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols / Azacyclic compounds
show 5 more
Substituents
1,2-diol / 1,3-diazepane / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzamide / Benzenoid / Benzimidazole / Benzoic acid or derivatives
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
183854-21-9
InChI Key
UWSVAGUSMAEUKO-QHQGJXSCSA-N
InChI
InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
IUPAC Name
N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-({3-[(1H-1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide
SMILES
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC3=C(N2)C=CC=C3)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC3=C(N2)C=CC=C3)[C@@H]1CC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
444672
PubChem Substance
46506826
ChemSpider
392533
BindingDB
155
ChEMBL
CHEMBL11266
ZINC
ZINC000085548773
PDBe Ligand
146
PDB Entries
1bwb / 1qbt

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 Solubility0.00538 mg/mLALOGPS
logP5.59ALOGPS
logP7.82Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.72Chemaxon
pKa (Strongest Basic)2.82Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area179.57 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity237.82 m3·mol-1Chemaxon
Polarizability87.62 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.908
Blood Brain Barrier+0.6409
Caco-2 permeable-0.5892
P-glycoprotein substrateSubstrate0.7314
P-glycoprotein inhibitor INon-inhibitor0.6874
P-glycoprotein inhibitor IINon-inhibitor0.8024
Renal organic cation transporterNon-inhibitor0.7297
CYP450 2C9 substrateNon-substrate0.735
CYP450 2D6 substrateNon-substrate0.7691
CYP450 3A4 substrateSubstrate0.5253
CYP450 1A2 substrateNon-inhibitor0.8488
CYP450 2C9 inhibitorNon-inhibitor0.7421
CYP450 2D6 inhibitorNon-inhibitor0.9282
CYP450 2C19 inhibitorNon-inhibitor0.7141
CYP450 3A4 inhibitorNon-inhibitor0.8684
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8479
Ames testNon AMES toxic0.5991
CarcinogenicityNon-carcinogens0.9128
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.3054 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9013
hERG inhibition (predictor II)Inhibitor0.5782
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
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45