dihydroergocryptine   Click here for help

GtoPdb Ligand ID: 282

Abbreviated name: DHC
Synonyms: dihydroergokryptine
Compound class: Synthetic organic
Comment: ChEMBL entry CHEMBL1743263 represents an alternative stereochemistry for this compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 118.21
Molecular weight 577.33
XLogP 2.94
No. Lipinski's rules broken 0
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Canonical SMILES CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
Isomeric SMILES CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
InChI InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT2B receptor Hs Agonist Biased agonist 7.5 pKi - 3
pKi 7.5 [3]
Description: Biased for β-arrestin signalling.
5-HT7 receptor Mm Antagonist Antagonist 7.0 pKi - 1
pKi 7.0 [1]
5-HT7 receptor Rn Antagonist Antagonist 6.5 pKi - 2
pKi 6.5 [2]
Ligand mentioned in the following text fields