compound 8 [Avgoustou et al., 2020]   Click here for help

GtoPdb Ligand ID: 11148

Compound class: Synthetic organic
Comment: Potent AM2 receptor (Adrenomedullin-2 Receptor) antagonist [1].
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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 10
Topological polar surface area 103.43
Molecular weight 525.27
XLogP 2.59
No. Lipinski's rules broken 0
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Canonical SMILES CNCc1ccccc1CN(C(=O)C(C)(C)C)CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2
Isomeric SMILES CNCc1ccccc1CN(C(=O)C(C)(C)C)CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2
InChI InChI=1S/C31H35N5O3/c1-30(2,3)29(39)36(18-22-9-6-5-8-21(22)17-32-4)19-26(37)34-24-12-11-20-15-31(16-23(20)14-24)25-10-7-13-33-27(25)35-28(31)38/h5-14,32H,15-19H2,1-4H3,(H,34,37)(H,33,35,38)/t31-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
AM2 receptor Hs Antagonist Antagonist 9.2 pIC50 - 1
pIC50 9.2 [1]
Description: inhibition of cAMP production.
CGRP receptor Hs Antagonist Antagonist 9.1 pIC50 - 1
pIC50 9.1 [1]
Description: Inhibition of cAMP production.