IcatCXPZ-01   Click here for help

GtoPdb Ligand ID: 11179

Synonyms: compound 8a [PMID: 30978322] | XPZ-01
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: IcatCXPZ-01 is a cathepsin C inhibitor [1].
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 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 127.91
Molecular weight 481.21
XLogP 1.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC[C@@H](C(=O)N[C@]1(C#N)C[C@@H]1c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C)N
Isomeric SMILES CC[C@@H](C(=O)N[C@]1(C#N)C[C@@H]1c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C)N
InChI InChI=1S/C25H31N5O3S/c1-3-23(27)24(31)28-25(17-26)16-22(25)20-6-4-18(5-7-20)19-8-10-21(11-9-19)34(32,33)30-14-12-29(2)13-15-30/h4-11,22-23H,3,12-16,27H2,1-2H3,(H,28,31)/t22-,23+,25+/m1/s1
InChI Key LJIOTBMDLVHTBO-CUYJMHBOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]butanamide
Synonyms Click here for help
compound 8a [PMID: 30978322] | XPZ-01
Database Links Click here for help
GtoPdb PubChem SID 434122239
PubChem CID 66550979
Search Google for chemical match using the InChIKey LJIOTBMDLVHTBO-CUYJMHBOSA-N
Search Google for chemicals with the same backbone LJIOTBMDLVHTBO
Search UniChem for chemical match using the InChIKey LJIOTBMDLVHTBO-CUYJMHBOSA-N
Search UniChem for chemicals with the same backbone LJIOTBMDLVHTBO