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.
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key GHVMTHKJUAOZJP-CGTJXYLNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-[(1S)-2,2-Dimethyl-1-[(methylamino)carbonyl]propyl]-2-[(1S)-1-(N-hydroxyformamido)ethyl]-5-phenylpentanamide
Synonyms Click here for help
GI 254023X | GI-254023X
Database Links Click here for help
CAS Registry No. 260264-93-5 (source: PubChem)
ChEMBL Ligand CHEMBL1229516
GtoPdb PubChem SID 348353646
PubChem CID 9952396
RCSB PDB Ligand 023
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UniChem Compound Search for chemical match using the InChIKey GHVMTHKJUAOZJP-CGTJXYLNSA-N
UniChem Connectivity Search for chemical match using the InChIKey GHVMTHKJUAOZJP-CGTJXYLNSA-N

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Tocris
GI 254023X
Cat. No. 3995