Details of the Drug

General Information of Drug (ID: DMXTVZ8)

Drug Name

bromocresol green

Synonyms

Bromocresol green; 76-60-8; BROMCRESOL GREEN; bromo cresol green; 3,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide; Tetrabromo-m-cresolphthalein sulfone; 3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein; Bromocresol blue; NSC 7817; UNII-8YGN0Y942M; EINECS 200-972-8; BRN 0372527; CHEMBL145704; 8YGN0Y942M; Bromocresol Green, ACS reagent; NSC7817; FRPHFZCDPYBUAU-UHFFFAOYSA-N; MFCD00005874; o-Toluenesulfonic acid, alpha-hydroxy-, gamma-sultone; BROMOCRESOL GREEN, ACS; Phenol, 4,4'-(3H-2,1-benzox

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

698

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H14Br4O5S
IUPAC Name: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Canonical SMILES: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
InChI: InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6451
CAS Number: 76-60-8
TTD ID: D0KO9R

Drug ADMET Endpoint Profile (DAE)^NEW

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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	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Albumin (ALB)	OTVMM513	ALBU_HUMAN	Drug Response	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4530).
2	Identification and characterization of a prostaglandin transporter. Science. 1995 May 12;268(5212):866-9.
3	Thermodynamics of benzoquinone-induced conformational changes in nucleic acids and human serum albumin. Chem Biol Interact. 2023 Jan 5;369:110281. doi: 10.1016/j.cbi.2022.110281. Epub 2022 Nov 25.