palosuran   Click here for help

GtoPdb Ligand ID: 3516

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 77.49
Molecular weight 418.24
XLogP 2.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(C)nc2c1cccc2)NCCN1CCC(CC1)(O)Cc1ccccc1
Isomeric SMILES O=C(Nc1cc(C)nc2c1cccc2)NCCN1CCC(CC1)(O)Cc1ccccc1
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)
InChI Key WYJCYXOCHXWTHG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-[4-hydroxy-4-(phenylmethyl)piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
International Nonproprietary Names Click here for help
INN number INN
8425 palosuran
Database Links Click here for help
CAS Registry No. 540769-28-6 (source: Scifinder)
ChEMBL Ligand CHEMBL567303
GtoPdb PubChem SID 178100499
PubChem CID 10173280
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