compound 4d [PMID: 25489658]   Click here for help

GtoPdb Ligand ID: 8483

Compound class: Synthetic organic
Comment: Compound 4d is reported as an irreversible, non-peptide inhibitor of kallikrein proteins [3]. This compound appears to be patent protected by US-9006466-B2 [2].
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 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 56.51
Molecular weight 391.95
XLogP 5.58
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES BrCc1ccc2c(c1)cc(c(=O)o2)C(=O)Oc1cccc(c1)Cl
Isomeric SMILES BrCc1ccc2c(c1)cc(c(=O)o2)C(=O)Oc1cccc(c1)Cl
InChI InChI=1S/C17H10BrClO4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9H2
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel