compound 28 [PMID: 16460935]   Click here for help

GtoPdb Ligand ID: 8619

Compound class: Synthetic organic
Comment: Compound 28 is reported to inhibit complement component 1, s subcomponent (C1S), with excellent selectivity over uPA (urokinase plasminogen activator) and good selectivity over tPA (tissue plasminogen activator), FXa, thrombin, and plasmin [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 163.75
Molecular weight 555.95
XLogP 4.42
No. Lipinski's rules broken 0
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Canonical SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F)C(=N)N
Isomeric SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F)C(=N)N
InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL205904
GtoPdb PubChem SID 252166820
PubChem CID 11948634
Search Google for chemical match using the InChIKey HEZXZGJJNMPIJM-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey HEZXZGJJNMPIJM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HEZXZGJJNMPIJM-UHFFFAOYSA-N