ilomastat   Click here for help

GtoPdb Ligand ID: 7409

Synonyms: CS 610 | GM 6001
PDB Ligand
Compound class: Synthetic organic
Comment: Ilomastat is a broad-spectrum inhibitor of group M10 and M12 metallopeptidases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 123.32
Molecular weight 388.21
XLogP 1.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)CC(C(=O)NC(C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
Isomeric SMILES ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChI Key NITYDPDXAAFEIT-DYVFJYSZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-methylamino-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
International Nonproprietary Names Click here for help
INN number INN
7383 ilomastat
Synonyms Click here for help
CS 610 | GM 6001
Database Links Click here for help
CAS Registry No. 142880-36-2
ChEMBL Ligand CHEMBL19611
DrugBank Ligand DB02255
GtoPdb PubChem SID 178103981
PubChem CID 132519
RCSB PDB Ligand GM6
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Wikipedia GM6001

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Tocris
GM 6001
Cat. No. 2983