PD123319   

GtoPdb Ligand ID: 597

Synonyms: PD 123319 | PD-123319
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 78.67
Molecular weight 508.25
XLogP 4.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
Isomeric SMILES OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
InChI InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
InChI Key YSTVFDAKLDMYCR-NDEPHWFRSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
AT2 receptor Hs Antagonist Antagonist 8.7 – 9.2 pKd - 3-4,7
pKd 8.7 – 9.2 (Kd 1.99x10-9 – 6.3x10-10 M) [3-4,7]
Targets where the ligand is described in the comment field
Target Comment