Details of the Drug

General Information of Drug (ID: DM9W2ZV)

Drug Name
bromsulphthalein
Synonyms sulfobromophthalein; BSP
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 838
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C20H8Br4Na2O10S2
IUPAC Name
disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
Canonical SMILES
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKey
GHAFORRTMVIXHS-UHFFFAOYSA-L
Cross-matching ID
PubChem CID
6282
ChEBI ID
CHEBI:63827
CAS Number
71-67-0
TTD ID
D0W8GY
VARIDT ID
DR00305

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin transporter (SLC21A2) TTKVTQO SO2A1_HUMAN Inhibitor [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic anion transporting polypeptide 2B1 (SLCO2B1) DTPFTEQ SO2B1_HUMAN Substrate [2]
Organic anion transporting polypeptide 1A2 (SLCO1A2) DTE2B1D SO1A2_HUMAN Substrate [3]
Organic anion transporting polypeptide 1B1 (SLCO1B1) DT3D8F0 SO1B1_HUMAN Substrate [3]
Organic anion transporting polypeptide 1B3 (SLCO1B3) DT9C1TS SO1B3_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification and characterization of a prostaglandin transporter. Science. 1995 May 12;268(5212):866-9.
2 Organic anion-transporting polypeptide (OATP) 2B1 contributes to the cellular uptake of theaflavin. Drug Metab Pharmacokinet. 2017 Apr;32(2):145-150.
3 Organic anion-transporting polypeptide B (OATP-B) and its functional comparison with three other OATPs of human liver. Gastroenterology. 2001 Feb;120(2):525-33.