compound 1a [PMID: 18573659]   Click here for help

GtoPdb Ligand ID: 8872

Compound class: Synthetic organic
Comment: Compound 1a is a rationally designed urotensin-II receptor (UTS2R) antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 53.6
Molecular weight 525.06
XLogP 5.29
No. Lipinski's rules broken 1
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Canonical SMILES Brc1cc(ccc1OC1CCNCC1)CN1CCC(C1)NC(=O)c1ccc(c(c1)Cl)Cl
Isomeric SMILES Brc1cc(ccc1OC1CCNCC1)CN1CC[C@@H](C1)NC(=O)c1ccc(c(c1)Cl)Cl
InChI InChI=1S/C23H26BrCl2N3O2/c24-19-11-15(1-4-22(19)31-18-5-8-27-9-6-18)13-29-10-7-17(14-29)28-23(30)16-2-3-20(25)21(26)12-16/h1-4,11-12,17-18,27H,5-10,13-14H2,(H,28,30)/t17-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 1a [PMID: 18573659]
Other databases
CAS Registry No. 1055325-25-1 (source: PubChem)
ChEMBL Ligand CHEMBL495075
GtoPdb PubChem SID 252827529
PubChem CID 24893978
Search Google for chemical match using the InChIKey SXVZDDYARZWATR-KRWDZBQOSA-N
Search Google for chemicals with the same backbone SXVZDDYARZWATR
UniChem Compound Search for chemical match using the InChIKey SXVZDDYARZWATR-KRWDZBQOSA-N
UniChem Connectivity Search for chemical match using the InChIKey SXVZDDYARZWATR-KRWDZBQOSA-N