PCI-27483   Click here for help

GtoPdb Ligand ID: 11585

Synonyms: Example 1 [WO2005118554A2] | PCI27483
Compound class: Synthetic organic
Comment: PCI-27483 is a small molecule inhibitor of activated factor VII (FVIIa). A complex of FVIIa and tissue factor are involved in promoting cell migration and angiogenesis and may contribute to tumour invasiveness via this mechanism. Inhibiting FVIIa is being investigated for anti-tumour potential [3].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 9
Rotatable bonds 11
Topological polar surface area 291.25
Molecular weight 596.13
XLogP -1.46
No. Lipinski's rules broken 2
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Canonical SMILES O=C(N[C@H](C(=O)O)CC(=O)O)Cc1cc(c2nc3c([nH]2)cc(cc3)C(=N)N)c(c(c1)c1cc(ccc1O)S(=O)(=O)N)O
Isomeric SMILES O=C(N[C@H](C(=O)O)CC(=O)O)Cc1cc(c2nc3c([nH]2)cc(cc3)C(=N)N)c(c(c1)c1cc(ccc1O)S(=O)(=O)N)O
InChI InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
Example 1 [WO2005118554A2] | PCI27483
Database Links Click here for help
CAS Registry No. 871266-63-6 (source: PubChem)
ChEMBL Ligand CHEMBL4297315
DrugBank Ligand DB13000
GtoPdb PubChem SID 442878619
PubChem CID 135425273
Search Google for chemical match using the InChIKey WDJHHCAKBRKCLW-IBGZPJMESA-N
Search Google for chemicals with the same backbone WDJHHCAKBRKCLW
UniChem Compound Search for chemical match using the InChIKey WDJHHCAKBRKCLW-IBGZPJMESA-N
UniChem Connectivity Search for chemical match using the InChIKey WDJHHCAKBRKCLW-IBGZPJMESA-N