A-123189   Click here for help

GtoPdb Ligand ID: 491

Synonyms: A 123189 | A123189
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 98.81
Molecular weight 476.19
XLogP 5.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)c(cs2)c1cccc(c1)C
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)c(cs2)c1cccc(c1)C
InChI InChI=1S/C26H28N4O3S/c1-18-6-5-7-19(16-18)20-17-34-24-23(20)25(31)30(26(32)27-24)15-12-28-10-13-29(14-11-28)21-8-3-4-9-22(21)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,27,32)
InChI Key PANBMHHKBRMYAL-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α1D-adrenoceptor Rn Antagonist Antagonist 9.8 pKi - 1
pKi 9.8 [1]
α1D-adrenoceptor Hs Antagonist Antagonist 9.5 pKi - 1
pKi 9.5 [1]
α1A-adrenoceptor Rn Antagonist Antagonist 8.5 pKi - 1
pKi 8.5 [1]
α1A-adrenoceptor Hs Antagonist Antagonist 8.4 pKi - 1
pKi 8.4 [1]
α1B-adrenoceptor Hs Antagonist Antagonist 8.0 pKi - 1
pKi 8.0 [1]