bis-triazole derivative 10   Click here for help

GtoPdb Ligand ID: 6537

Compound class: Synthetic organic
Comment: Potent and selective plasmin inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 224.04
Molecular weight 681.26
XLogP 3.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1NC(=O)C(Cc2nnn(c2)Cc2cc(Cn3cc(C1)nn3)ccc2)NS(=O)(=O)Cc1ccccc1)NCc1ccc(cc1)C(=N)N
Isomeric SMILES O=C([C@H]1NC(=O)[C@@H](Cc2nnn(c2)Cc2cc(Cn3cc(C1)nn3)ccc2)NS(=O)(=O)Cc1ccccc1)NCc1ccc(cc1)C(=N)N
InChI InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
InChI Key BKSCOHJNKDJECO-XZWHSSHBSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL2016873
GtoPdb PubChem SID 178103151
PubChem CID 56599309
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