BMY-7378   Click here for help

GtoPdb Ligand ID: 9

Synonyms: BMY 7378 | BMY7378
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 53.09
Molecular weight 385.24
XLogP 3.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1N1CCN(CC1)CCN1C(=O)CC2(CC1=O)CCCC2
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCN1C(=O)CC2(CC1=O)CCCC2
InChI InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3
InChI Key AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α1D-adrenoceptor Rn Antagonist Antagonist 9.0 pKi - 1
pKi 9.0 [1]
α1D-adrenoceptor Hs Antagonist Antagonist 8.7 – 9.1 pKi - 1,3
pKi 8.7 – 9.1 [1,3]
α1B-adrenoceptor Hs Antagonist Antagonist 7.0 – 7.5 pKi - 1,3
pKi 7.0 – 7.5 [1,3]
α1A-adrenoceptor Rn Antagonist Antagonist 7.0 pKi - 1
pKi 7.0 [1]
α1A-adrenoceptor Hs Antagonist Antagonist 6.9 – 7.0 pKi - 1,3
pKi 6.9 – 7.0 [1,3]
5-HT1A receptor Hs Agonist Partial agonist 6.8 – 8.0 pIC50 - 2
pIC50 6.8 – 8.0 [2]