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
SMILES / InChI / InChIKey
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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)
InChI Key HEZXZGJJNMPIJM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[7-bromo-1-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
Database Links Click here for help
ChEMBL Ligand CHEMBL205904
GtoPdb PubChem SID 252166820
PubChem CID 11948634
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