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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel