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
Structure
3D MOL 2D MOL
#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
CHEMBL17340
CAS Number
34675-84-8
TTD ID
D0V9ZG
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
Kallikrein-related peptidase (KLK) TT5L2VC NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.