compound 7b [PMID: 17583500]   Click here for help

GtoPdb Ligand ID: 8828

Compound class: Synthetic organic
Comment: Compound 7b is the most potent inhibitor of membrane-bound transcription factor peptidase, site 1 (MBTPS1) reported in [2]. PF-429242 (compound 1u; PubChem CID 23661637) is also reported, and although this has lower potency against enzyme activity it has favourble drug-like qualities and is active in vivo [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 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 35.58
Molecular weight 515.27
XLogP 6.29
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES O=C(N(C1CNCC1)CCc1ccccc1Cl)c1ccc(cc1)CN1CCCC(C1)c1ccccc1C
Isomeric SMILES O=C(N(C1CNCC1)CCc1ccccc1Cl)c1ccc(cc1)CN1CCCC(C1)c1ccccc1C
InChI InChI=1S/C32H38ClN3O/c1-24-7-2-4-10-30(24)28-9-6-19-35(23-28)22-25-12-14-27(15-13-25)32(37)36(29-16-18-34-21-29)20-17-26-8-3-5-11-31(26)33/h2-5,7-8,10-15,28-29,34H,6,9,16-23H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL391935
GtoPdb PubChem SID 252827485
PubChem CID 44433047
Search Google for chemical match using the InChIKey PHVXTQIROLEEDB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PHVXTQIROLEEDB
UniChem Compound Search for chemical match using the InChIKey PHVXTQIROLEEDB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PHVXTQIROLEEDB-UHFFFAOYSA-N