MRT-92   

GtoPdb Ligand ID: 10332

Compound class: Synthetic organic
Comment: MRT-92 is a potent small-molecule SMO antagonist [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 121.77
Molecular weight 566.25
XLogP 6.62
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(cc(c1OC)OC)C(=O)NC(=N)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)CCc1ccccc1)C
Isomeric SMILES COc1cc(cc(c1OC)OC)C(=O)NC(=N)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)CCc1ccccc1)C
InChI InChI=1S/C33H34N4O5/c1-21-10-17-26(35-33(34)37-32(39)25-18-28(40-2)30(42-4)29(19-25)41-3)20-27(21)36-31(38)24-15-13-23(14-16-24)12-11-22-8-6-5-7-9-22/h5-10,13-20H,11-12H2,1-4H3,(H,36,38)(H3,34,35,37,39)
InChI Key TVUOHEUCOWBVRU-UHFFFAOYSA-N
References
1. Hoch L, Faure H, Roudaut H, Schoenfelder A, Mann A, Girard N, Bihannic L, Ayrault O, Petricci E, Taddei M et al.. (2015)
MRT-92 inhibits Hedgehog signaling by blocking overlapping binding sites in the transmembrane domain of the Smoothened receptor.
FASEB J., 29 (5): 1817-29. [PMID:25636740]