BIIE0246   Click here for help

GtoPdb Ligand ID: 1547

Synonyms: BIIE 0246 | BIIE-0246
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 5
Rotatable bonds 19
Topological polar surface area 223.14
Molecular weight 895.45
XLogP 3.98
No. Lipinski's rules broken 2
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Canonical SMILES NC(=NCCCC(C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
Isomeric SMILES NC(=NCCC[C@@H](C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
InChI InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Y2 receptor Rn Antagonist Antagonist 8.0 pKi - 2
pKi 8.0 [2]
Y2 receptor Hs Antagonist Antagonist 8.5 pIC50 - 1
pIC50 8.5 (IC50 3.3x10-9 M) [1]