Details of the Drug

General Information of Drug (ID: DMAWMDN)

Drug Name

BYK-191023

Synonyms

INOS inhibitors (inflammatory diseases); INOS inhibitors (inflammatory diseases), Altana; INOS inhibitors (inflammatory diseases), Nycomed

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

254.29

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H14N4O
IUPAC Name: 2-[2-(4-methoxypyridin-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine
Canonical SMILES: COC1=CC(=NC=C1)CCC2=NC3=C(N2)C=CC=N3
InChI: InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)
InChIKey: YBOCDKFRGBOOFO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Inflammation

ICD Disease Classification

1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nitric-oxide synthase inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

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. (Target id: 1250).