compound 37 [PMID: 24418773]   Click here for help

GtoPdb Ligand ID: 8612

Compound class: Synthetic organic
Comment: Compound 37 is a small molecule inhibitor of activated protein C [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 10
Hydrogen bond donors 7
Rotatable bonds 15
Topological polar surface area 183.42
Molecular weight 522.3
XLogP 1.19
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES OC(=O)CNC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=N)N)Cc1ccc(cc1)N)CC1CCCCC1
Isomeric SMILES OC(=O)CN[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)Cc1ccc(cc1)N)CC1CCCCC1
InChI InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein C, inactivator of coagulation factors Va and VIIIa Primary target of this compound Hs Inhibitor Inhibition 7.4 pKi - 1
pKi 7.4 (Ki 4x10-8 M) [1]