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]
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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
CAS Number: 540769-28-6
TTD ID: D08FGX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.