compound 1q [PMID: 18029181]   Click here for help

GtoPdb Ligand ID: 5792

Compound class: Synthetic organic
Comment: The chemical structure of this compound is drawn from the article which describes its discovery [1]. The PubChem entry linked to in the table above shows a different tautomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 118.89
Molecular weight 393.14
XLogP 2.29
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc2c(c1)ncc(n2)N1CCN(CC1)C(=O)Nc1ccccc1C(=O)O
Isomeric SMILES Oc1ccc2c(c1)ncc(n2)N1CCN(CC1)C(=O)Nc1ccccc1C(=O)O
InChI InChI=1S/C20H19N5O4/c26-13-5-6-16-17(11-13)21-12-18(22-16)24-7-9-25(10-8-24)20(29)23-15-4-2-1-3-14(15)19(27)28/h1-6,11-12,26H,7-10H2,(H,23,29)(H,27,28)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCA2 receptor Hs Agonist Partial agonist 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.4x10-7 M) [1]