Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2353)
Drug Name
CTK0H-9987
Synonyms
Neoprontosil; Neoprontosil, disodium salt; Neoprontsil; PRONTOCIL; ZINC261161909; ZINC28863804; AZOSULFAMIDE; 132-38-7; 2,7-Naphthalenedisulfonic acid, 6-(acetylamino)-3-((4-(aminosulfonyl)phenyl)azo)-4-hydroxy-; 2,7-Naphthalenedisulfonic acid, 6-(acetylamino)-3-[[4-(aminosulfonyl)phenyl]azo]-4-hydroxy-; 2,7-Naphthalenedisulfonic acid, 6-(acetylamino)-3-[[4-(aminosulfonyl)phenyl]azo]-4-hydroxy-, disodium salt; AABSSN; BDBM50221406; CHEMBL237251; CTK0H9987; DTXSID0074500
Indication Trachoma [ICD11: 1C23] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 544.5 Topological Polar Surface Area 268
Heavy Atom Count 35 Rotatable Bond Count 6
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 13
Cross-matching ID
PubChem CID
8625
Formula
C18H16N4O10S3
Canonical SMILES
CC(=O)NC1=C(C=C2C=C(C(=C(C2=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
1S/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
RALNLQYPLYWQRT-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Sulphanilamide DM002546
5333
Reduction - Reduction 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007427 CTK0H-9987 Sulphanilamide Reduction - Reduction Unclear [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Azoreductase (azoR) DME1096 Escherichia coli
AZOR_ECOLI
1.7.1.6
[2]
Azoreductase (azoR) DME1837 Corynebacterium acnes
AZOR_CLOP1
1.7.1.6
[3]
Azoreductase (azoR) DME1873 Fusobacterium nucleatum
AZOR_ECOLI
1.7.1.6
[3]
Azoreductase (azoR) DME1946 Shigella dysenteriae
AZOR_SHIDS
1.7.1.6
[3]
References
1 Sulfanilamide and neoprontosil in the treatment of trachoma. American Journal of Ophthalmology. 1940 June;23(6):662-669.
2 The role of the gut flora in the metabolism of prontosil and neoprontosil in the rat. Xenobiotica. 1971 Mar;1(2):143-56.
3 Developing a metagenomic view of xenobiotic metabolism. Pharmacol Res. 2013 Mar;69(1):21-31.

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