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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.