Details of the Drug

General Information of Drug (ID: DMWCLZ6)

Drug Name
PALOSURAN
Synonyms
Palosuran; 540769-28-6; ACT-058362; UNII-ULD9ZKE457; 1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea; ULD9ZKE457; ACT 058362; Palosuran; CHEMBL567303; Palosuran [INN]; 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea; ACT 058362; ACT058362 (Palosuran); GTPL3516; SCHEMBL1363480; DTXSID00202406; WYJCYXOCHXWTHG-UHFFFAOYSA-N; BCP15786; BDBM50302272; ZINC34375693; AKOS026750332; 1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl-3-(2-methylquinolin-4-yl)urea; CS-1722; NCGC00408890-01
Indication
Disease Entry ICD 11 Status REF
Renal failure GB60-GB6Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 418.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H30N4O2
IUPAC Name
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea
Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O
InChI
InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
InChIKey
WYJCYXOCHXWTHG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10173280
ChEBI ID
CHEMBL567303
CAS Number
540769-28-6
TTD ID
D08FGX
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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
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Renal failure
ICD Disease Classification GB60-GB6Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3516).
2 Urotensin-II receptor modulators as potential drugs. J Med Chem. 2010 Apr 8;53(7):2695-708.