[3H]SQ-29548   Click here for help

GtoPdb Ligand ID: 1985

Synonyms: [3H]-SQ29548 | [3H]SQ-28053 | [3H]SQ29548
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 99.69
Molecular weight 387.22
XLogP 3.38
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(Nc1ccccc1)NNCC1C2CCC(C1CC=CCCCC(=O)O)O2
Isomeric SMILES O=C(Nc1ccccc1)NNC[C@@H]1[C@@H]2CC[C@H]([C@@H]1C/C=C\CCCC(=O)O)O2
InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18-,19+/m1/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
TP receptor Rn Antagonist Antagonist 9.0 pKd - 1
pKd 9.0 [1]
TP receptor Hs Antagonist Antagonist 7.4 – 8.2 pKd - 2-3
pKd 7.4 – 8.2 (Kd 4x10-8 – 6.3x10-9 M) [2-3]