GI254023X   Click here for help

GtoPdb Ligand ID: 9687

Synonyms: GI 254023X | GI-254023X
PDB Ligand
Compound class: Synthetic organic
Comment: GI254023X is an ADAM10-selective inhibitor [2]. It can be used as a pharmacological tool to interrogate the relevance of ADAM10 sheddase activity in biological assays.
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 5
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 98.74
Molecular weight 391.25
XLogP 2.34
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CNC(=O)C(C(C)(C)C)NC(=O)C(C(N(C=O)O)C)CCCc1ccccc1
Isomeric SMILES CNC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]([C@@H](N(C=O)O)C)CCCc1ccccc1
InChI InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
ADAM10 Primary target of this compound Hs Inhibitor Inhibition 5.3 pIC50 - 1
pIC50 5.3 (IC50 5.3x10-6 M) [1]
ADAM17 Hs Inhibitor Inhibition 3.3 pIC50 - 1
pIC50 3.3 (IC50 5.41x10-4 M) [1]