Details of the Drug

General Information of Drug (ID: DMN2EI1)

Drug Name
bis-triazole derivative 10
Synonyms CHEMBL2016873; bis-triazole derivative 10; GTPL6537; SCHEMBL15308834
Indication
Disease Entry ICD 11 Status REF
Otitis media AA80-AB0Z Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 681.8
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C33H35N11O4S
IUPAC Name
(8S,11R)-11-(benzylsulfonylamino)-N-[(4-carbamimidoylphenyl)methyl]-10-oxo-3,4,5,9,14,15,16-heptazatetracyclo[16.3.1.13,6.113,16]tetracosa-1(21),4,6(24),13(23),14,18(22),19-heptaene-8-carboxamide
Canonical SMILES
C1[C@H](C(=O)N[C@@H](CC2=CN(CC3=CC=CC(=C3)CN4C=C1N=N4)N=N2)C(=O)NCC5=CC=C(C=C5)C(=N)N)NS(=O)(=O)CC6=CC=CC=C6
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
InChIKey
BKSCOHJNKDJECO-XZWHSSHBSA-N
Cross-matching ID
PubChem CID
56599309
ChEBI ID
CHEMBL2016873
TTD ID
D0PK7J
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasminogen (PLG) TTP86E2 PLMN_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Otitis media
ICD Disease Classification AA80-AB0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Plasminogen (PLG) DTT PLG 8.61E-01 -0.01 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6537).
2 A new strategy for the development of highly potent and selective plasmin inhibitors. J Med Chem. 2012 Feb 9;55(3):1171-80.