Details of the Drug

General Information of Drug (ID: DM9W2ZV)

Drug Name
bromsulphthalein
Synonyms sulfobromophthalein; BSP
ATC Code
V04CE02: bromsulphthalein
V04CE: Tests for liver functional capacity
V04C: OTHER DIAGNOSTIC AGENTS
V04: DIAGNOSTIC AGENTS
V: VARIOUS
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
CHEMBL453904
CAS Number
71-67-0
UNII
0C2P5QKL36
DrugBank ID
DB13215
TTD ID
D0W8GY
VARIDT ID
DR00305
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.