Soneclosan

Identification

Name
Soneclosan
Accession Number
DB04393  (EXPT01135)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 5-chloro-2-(p-chlorophenoxy)phenol
  • Hydroxydichlorodiphenyl ether
International/Other Brands
Tinosan HP100
Categories
Not Available
UNII
814H7B74XK
CAS number
3380-30-1
Weight
Average: 255.097
Monoisotopic: 253.990134914
Chemical Formula
C12H8Cl2O2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEnoyl-[acyl-carrier-protein] reductase [NADH] FabINot AvailableHelicobacter 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
18807
PubChem Substance
46506579
ChemSpider
17759
ChEMBL
CHEMBL1232142
HET
DCN
PDB Entries
2pd4

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0327 mg/mLALOGPS
logP4.49ALOGPS
logP4.38ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.7ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.89 m3·mol-1ChemAxon
Polarizability23.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9941
Blood Brain Barrier+0.9653
Caco-2 permeable+0.8461
P-glycoprotein substrateNon-substrate0.7545
P-glycoprotein inhibitor INon-inhibitor0.8094
P-glycoprotein inhibitor IINon-inhibitor0.8656
Renal organic cation transporterNon-inhibitor0.8261
CYP450 2C9 substrateNon-substrate0.7708
CYP450 2D6 substrateNon-substrate0.8807
CYP450 3A4 substrateNon-substrate0.6205
CYP450 1A2 substrateInhibitor0.8668
CYP450 2C9 inhibitorInhibitor0.6565
CYP450 2D6 inhibitorNon-inhibitor0.8851
CYP450 2C19 inhibitorInhibitor0.8943
CYP450 3A4 inhibitorNon-inhibitor0.8979
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7195
Ames testNon AMES toxic0.9413
CarcinogenicityNon-carcinogens0.7864
BiodegradationNot ready biodegradable0.9368
Rat acute toxicity2.0589 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.906
hERG inhibition (predictor II)Non-inhibitor0.8289
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

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
Diphenylether / Diaryl ether / Phenoxy compound / Phenol ether / 3-chlorophenol / 3-halophenol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Chlorobenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Helicobacter pylori (strain ATCC 700392 / 26695)
Pharmacological action
Unknown
General Function
Enoyl-[acyl-carrier-protein] reductase (nadh) activity
Specific 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 i...
Gene Name
fabI
Uniprot ID
O24990
Uniprot Name
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
Molecular Weight
29981.18 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:27