Details of the Drug

General Information of Drug (ID: DMZMFX6)

Drug Name
KU-1257
Synonyms
Dalcotidine; 120958-90-9; UNII-9968S2UKFJ; KU-1257; KU 1257; 9968S2UKFJ; NCGC00182982-01; Dalcotidine [INN]; Dalcotidine (JAN/INN); AC1L2VE9; DSSTox_RID_83001; DSSTox_CID_28732; DSSTox_GSID_48806; CHEMBL311206; SCHEMBL1815082; N-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea; DTXSID4048806; CHEBI:31454; 1-ethyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea; ZINC1889603; Tox21_113283; BDBM50406670; CAS-120958-90-9; D01698; L002431; A1-04840; 1-Ethyl-3-(3-((alpha-piperidino-m-tolyl)oxy)propyl)urea; Urea, N-ethyl-N'-(3-(3-(1-p
Indication
Disease Entry ICD 11 Status REF
Duodenal ulcer DA63 Discontinued in Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H29N3O2
IUPAC Name
1-ethyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
Canonical SMILES
CCNC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
InChI
InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
InChIKey
SVCQBXMFONNZHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129319
ChEBI ID
CHEMBL31454
CAS Number
120958-90-9
TTD ID
D0A2IH
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
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001852)
2 Pharmacological profiles of the new histamine H2-receptor antagonist N-ethyl-N'-[3-[3-(piperidinomethyl)phenoxy] propyl] urea. Arzneimittelforschung. 1993 Feb;43(2):129-33.