compound 10a [PMID: 1447738]   

GtoPdb Ligand ID: 8753

Compound class: Synthetic organic
Comment: Compound 10a acts as an inhibitor of thromboxane-A synthase (CYP5A1) and as an antagonist of thromboxane receptors in human washed platelets [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 104.74
Molecular weight 436.18
XLogP 4.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCC(CCCc1cccnc1)CCCCNS(=O)(=O)c1ccc(cc1)F
Isomeric SMILES OC(=O)CCC(CCCc1cccnc1)CCCCNS(=O)(=O)c1ccc(cc1)F
InChI InChI=1S/C22H29FN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
InChI Key TYYCNSUODPEVQP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
Database Links
BindingDB Ligand 50003792
ChEMBL Ligand CHEMBL136762
GtoPdb PubChem SID 252827411
PubChem CID 9803080
Search Google for chemical match using the InChIKey TYYCNSUODPEVQP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TYYCNSUODPEVQP
Search UniChem for chemical match using the InChIKey TYYCNSUODPEVQP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone TYYCNSUODPEVQP