Details of the Drug

General Information of Drug (ID: DMSGYNP)

• 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
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 544.5
  Logarithm of the Partition Coefficient (xlogp); 0.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C18H16N4O10S3
  IUPAC Name: 6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
  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: RALNLQYPLYWQRT-UHFFFAOYSA-N
  InChIKey: 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)
• Cross-matching ID:
  PubChem CID: 8625
  INTEDE ID: DR2353

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Azoreductase (azoR)	DEEHWOG	AZOR_ECOLI	Substrate	[1]
Azoreductase (azoR)	DETP059	AZOR_SHIDS	Substrate	[2]
Azoreductase (azoR)	DEPF49Q	AZOR_CLOP1	Substrate	[2]
Azoreductase (azoR)	DEMW0RC	AZOR_ECOLI	Substrate	[2]

References

• [1] The role of the gut flora in the metabolism of prontosil and neoprontosil in the rat. Xenobiotica. 1971 Mar;1(2):143-56.
• [2] Developing a metagenomic view of xenobiotic metabolism. Pharmacol Res. 2013 Mar;69(1):21-31.