SD146
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Identification
- Generic Name
- SD146
- DrugBank Accession Number
- DB02729
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 444672
- PubChem Substance
- 46506826
- ChemSpider
- 392533
- BindingDB
- 155
- ChEMBL
- CHEMBL11266
- ZINC
- ZINC000085548773
- PDBe Ligand
- 146
- PDB Entries
- 1bwb / 1qbt
Clinical Trials
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
Property Value Source Water Solubility 0.00538 mg/mL ALOGPS logP 5.59 ALOGPS logP 7.82 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 9.72 Chemaxon pKa (Strongest Basic) 2.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 179.57 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 237.82 m3·mol-1 Chemaxon Polarizability 87.62 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.908 Blood Brain Barrier + 0.6409 Caco-2 permeable - 0.5892 P-glycoprotein substrate Substrate 0.7314 P-glycoprotein inhibitor I Non-inhibitor 0.6874 P-glycoprotein inhibitor II Non-inhibitor 0.8024 Renal organic cation transporter Non-inhibitor 0.7297 CYP450 2C9 substrate Non-substrate 0.735 CYP450 2D6 substrate Non-substrate 0.7691 CYP450 3A4 substrate Substrate 0.5253 CYP450 1A2 substrate Non-inhibitor 0.8488 CYP450 2C9 inhibitor Non-inhibitor 0.7421 CYP450 2D6 inhibitor Non-inhibitor 0.9282 CYP450 2C19 inhibitor Non-inhibitor 0.7141 CYP450 3A4 inhibitor Non-inhibitor 0.8684 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8479 Ames test Non AMES toxic 0.5991 Carcinogenicity Non-carcinogens 0.9128 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.3054 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9013 hERG inhibition (predictor II) Inhibitor 0.5782
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsGag-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
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45