compound 1 [PMID: 28379944]   Click here for help

GtoPdb Ligand ID: 11930

Synonyms: compound 13 [Glinka et al., 1994) | L-161,638 | L-161638
PDB Ligand
Compound class: Synthetic organic
Comment: This compound (a.k.a. L-161,638) is a potent and orally bioavailable AT2 selective antagonist [1].
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 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 137.9
Molecular weight 623.21
XLogP 8.12
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)N(C(=O)c1cccs1)Cc1ccccc1
Isomeric SMILES CCc1nc2c(cc(cc2)N(Cc2ccccc2)C(=O)c2cccs2)c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChI InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
AT2 receptor Hs Antagonist Antagonist 9.5 pKi - 1
pKi 9.5 (Ki 3.4x10-10 M) [1]
AT1 receptor Hs Antagonist Antagonist 6.7 pKi - 1
pKi 6.7 (Ki 1.8x10-7 M) [1]