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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:31454
CAS Number: 120958-90-9
TTD ID: D0A2IH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.