valategrast   Click here for help

GtoPdb Ligand ID: 11487

Synonyms: R-411 | RO-0272441
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Valategrast (RO-0272441) is an orally available, small molecule α4 integrin inhibitor that was developed by Roche [2]. It is active at α4β1 and α4β7 integrins.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 87.74
Molecular weight 603.15
XLogP 7.07
No. Lipinski's rules broken 2
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Canonical SMILES CCN(CCOC(=O)[C@@H](NC(=O)c1c(C)cccc1Cl)Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)CC
Isomeric SMILES CCN(CCOC(=O)[C@@H](NC(=O)c1c(C)cccc1Cl)Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)CC
InChI InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1
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Molecular structure representations generated using Open Babel