INCB-38579   Click here for help

GtoPdb Ligand ID: 8982

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 77.2
Molecular weight 450.31
XLogP 4.01
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)C1=CC(=NC(N1)N)c1ccc2c(c1)CN(CC2)C(=O)CCC1CCCC1
Isomeric SMILES CN1CCN(CC1)C1=CC(=NC(N1)N)c1ccc2c(c1)CN(CC2)C(=O)CCC1CCCC1
InChI InChI=1S/C26H38N6O/c1-30-12-14-31(15-13-30)24-17-23(28-26(27)29-24)21-8-7-20-10-11-32(18-22(20)16-21)25(33)9-6-19-4-2-3-5-19/h7-8,16-17,19,26,29H,2-6,9-15,18,27H2,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
H4 receptor Hs Antagonist Antagonist 8.3 pKi - 1
pKi 8.3 [1]
H3 receptor Hs Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 [1]
H2 receptor Hs Antagonist Antagonist <5.3 pKi - 1
pKi <5.3 (Ki >1x10-5 M) [1]
H1 receptor Hs Antagonist Antagonist <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]