BITHIONOL

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: D10AB01
UNII: AMT77LS62O

Structure
InChI Key JFIOVJDNOJYLKP-UHFFFAOYSA-N
Smile Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChI
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl4O2S
Molecular Weight 356.06
AlogP 5.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.46
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1
- 1840 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 385 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 318 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 2147 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 2255 - - -
Enzyme Ligase
- 15900 - - -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C2 family
- 4751.15 - - -
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- 42880 - - -
Enzyme Transferase
- - - - -3.02--0.5735
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -6.24-12.85
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 4659 - 1553 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- 5507 - 2236 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1226 - 1434 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- 4218 - 1433 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 5515 - 3152 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 1167 - 468 -
Other cytosolic protein
- 1898.89 - - -
Secreted protein
- 2400-3000 62-1100 - -
Surface antigen
- 6160 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
1000-12600 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 3940.88 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- 8147.15 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 1235 - 1225 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 2230-3900 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 5200 - - 87
Unclassified protein
- 4300-13000 - - 96-105

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 3131
ChEMBL CHEMBL290106
DrugBank DB04813
DrugCentral 3032
EPA CompTox DTXSID9021342
FDA SRS AMT77LS62O
Guide to Pharmacology 2338
KEGG C07967
PDB B1T
PubChem 2406
SureChEMBL SCHEMBL64385
ZINC ZINC000000608213
CONTENTS