IK-862   Click here for help

GtoPdb Ligand ID: 8680

Synonyms: compound 32 [1] | IK862
PDB Ligand
Compound class: Synthetic organic
Comment: IK-862 selectively inhibits TACE (ADAM17), with the closest off-target being ADAM33 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 91.76
Molecular weight 433.2
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)C(N1CCC(C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C
Isomeric SMILES ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C
InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
InChI Key YDMIPBHQKFOFQW-NSYGIPOTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide
Synonyms Click here for help
compound 32 [1] | IK862
Database Links Click here for help
ChEMBL Ligand CHEMBL148169
GtoPdb PubChem SID 252166880
PubChem CID 6914621
RCSB PDB Ligand 541
Search Google for chemical match using the InChIKey YDMIPBHQKFOFQW-NSYGIPOTSA-N
Search Google for chemicals with the same backbone YDMIPBHQKFOFQW
Search UniChem for chemical match using the InChIKey YDMIPBHQKFOFQW-NSYGIPOTSA-N
Search UniChem for chemicals with the same backbone YDMIPBHQKFOFQW
SynPHARM 82602 (in complex with ADAM17)