Details of the Drug

General Information of Drug (ID: DMSP4JX)

• Drug Name: Cetraxate
• Synonyms: Neuer; NeuerCap; NeuerS; Cetraxate hydrochloride; DV-1006

Indication

Disease Entry	ICD 11	Status	REF
Peptic ulcer	DA61	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 305.4
  Logarithm of the Partition Coefficient (xlogp); -0.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H23NO4
  IUPAC Name: 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
  Canonical SMILES: C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O
  InChI: InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
  InChIKey: FHRSHSOEWXUORL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2680
  ChEBI ID: CHEBI:17340
  CAS Number: 34675-84-8
  TTD ID: D0V9ZG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kallikrein-related peptidase (KLK)	TT5L2VC	NOUNIPROTAC	Modulator	[2]

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [2] A new broad spectrum inhibitor of esteroproteases, 4-(2-carboxyethyl) phenyl-trans-4-aminomethyl cyclohexane carboxylate hydrochloride (DV 1006). Tohoku J Exp Med. 1972 Mar;106(3):233-48.