BI-6901   Click here for help

GtoPdb Ligand ID: 9714

Abbreviated name: BI 6901
Synonyms: BI 6901 | BI6901 | eut-22 [1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BI-6901 is a selective inhibitor of the chemokine receptor CCR10 [1]. This chemical structure is the active enantiomer (or eutomer) of the compound. The CCL27-CCR10 axis is a molecular target for the development of novel therapies for inflammatory skin conditions.
This ligand is one of the compounds available from Boehringer Ingelheim's opnMe molecular library.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 119.37
Molecular weight 453.18
XLogP 2.82
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cccn1CCC(C(=O)N1CCC(CC1)C)NS(=O)(=O)c1cccc2c1cc[nH]2
Isomeric SMILES N#Cc1cccn1CC[C@H](C(=O)N1CCC(CC1)C)NS(=O)(=O)c1cccc2c1cc[nH]2
InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1
Immunopharmacology Comments
BI-6901 is a CCR10 inhibitor suitable for in vitro and in vivo validation studies. It is highly selective for CCR10 over other GPCRs, including a number of other chemokine receptors, and is efficacious in a murine model of DNFB contact hypersensitivity. BI-6901 inhibits CCL27-mediated chemotaxis of Ba/F3 cells with an IC50 of 1nM [1].