Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Soneclosan
- DrugBank Accession Number
- DB04393
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Soneclosan (DB04393)
- Weight
- Average: 255.097
Monoisotopic: 253.990134914 - Chemical Formula
- C12H8Cl2O2
- Synonyms
- 5-chloro-2-(p-chlorophenoxy)phenol
- Hydroxydichlorodiphenyl ether
- Soneclosan
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism AEnoyl-[acyl-carrier-protein] reductase [NADH] inhibitorMycobacterium tuberculosis UEnoyl-[acyl-carrier-protein] reductase [NADH] FabI Not Available Helicobacter pylori (strain ATCC 700392 / 26695) - 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. View sample adverse effects data in our new Data Library!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
Products
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- Tinosan HP100
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Phenoxy compounds / Phenol ethers / M-chlorophenols / Chlorobenzenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3-chlorophenol / 3-halophenol / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Diaryl ether / Diphenylether
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 814H7B74XK
- CAS number
- 3380-30-1
- InChI Key
- BYNQFCJOHGOKSS-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H
- IUPAC Name
- 5-chloro-2-(4-chlorophenoxy)phenol
- SMILES
- OC1=C(OC2=CC=C(Cl)C=C2)C=CC(Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 18807
- PubChem Substance
- 46506579
- ChemSpider
- 17759
- ChEMBL
- CHEMBL1232142
- ZINC
- ZINC000002027016
- PDBe Ligand
- DCN
- PDB Entries
- 2pd4
Clinical Trials
- Clinical Trials
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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 0.0327 mg/mL ALOGPS logP 4.49 ALOGPS logP 4.38 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 7.7 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.89 m3·mol-1 Chemaxon Polarizability 23.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9941 Blood Brain Barrier + 0.9653 Caco-2 permeable + 0.8461 P-glycoprotein substrate Non-substrate 0.7545 P-glycoprotein inhibitor I Non-inhibitor 0.8094 P-glycoprotein inhibitor II Non-inhibitor 0.8656 Renal organic cation transporter Non-inhibitor 0.8261 CYP450 2C9 substrate Non-substrate 0.7708 CYP450 2D6 substrate Non-substrate 0.8807 CYP450 3A4 substrate Non-substrate 0.6205 CYP450 1A2 substrate Inhibitor 0.8668 CYP450 2C9 inhibitor Inhibitor 0.6565 CYP450 2D6 inhibitor Non-inhibitor 0.8851 CYP450 2C19 inhibitor Inhibitor 0.8943 CYP450 3A4 inhibitor Non-inhibitor 0.8979 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7195 Ames test Non AMES toxic 0.9413 Carcinogenicity Non-carcinogens 0.7864 Biodegradation Not ready biodegradable 0.9368 Rat acute toxicity 2.0589 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.906 hERG inhibition (predictor II) Non-inhibitor 0.8289
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-3690000000-3fae3f1236d96a412b3d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-e245c9cd5abb057d08d5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-4435a7890c0014c55af1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-219560572a12b3bdd05e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-7f0d0f558dff759ade2c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02vv-2910000000-29a32cc7aaeca2339300 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-9000000000-ab4d606e96bdc92b1771 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.80525 predictedDeepCCS 1.0 (2019) [M+H]+ 153.20082 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.16963 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Enoyl-ACP reductase of the type II fatty acid syntase (FAS-II) system, which is involved in the biosynthesis of mycolic acids, a major component of mycobacterial cell walls (PubMed:25227413). Catalyzes the NADH-dependent reduction of the double bond of 2-trans-enoyl-[acyl-carrier protein], an essential step in the fatty acid elongation cycle of the FAS-II pathway (PubMed:7599116). Shows preference for long-chain fatty acyl thioester substrates (>C16), and can also use 2-trans-enoyl-CoAs as alternative substrates (PubMed:7599116). The mycobacterial FAS-II system utilizes the products of the FAS-I system as primers to extend fatty acyl chain lengths up to C56, forming the meromycolate chain that serves as the precursor for final mycolic acids (PubMed:25227413).
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- inhA
- Uniprot ID
- P9WGR1
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- Molecular Weight
- 28527.55 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Helicobacter pylori (strain ATCC 700392 / 26695)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used in the lipid metabolism (By similarity).
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- fabI
- Uniprot ID
- O24990
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Molecular Weight
- 29981.18 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22