Details of the Drug

General Information of Drug (ID: DM1Z3D7)

Drug Name

PD-169316

Synonyms

PD 169316; 152121-53-4; PD-169316; PD169316; 4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole; 4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine; 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine; UNII-GX3Y2V80CV; PD168316; GX3Y2V80CV; CHEMBL17331; Pyridine, 4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)-; Pyridine, 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]-; C20H13FN4O2; BGIYKDUASORTBB-UHFFFAOYSA-N; PubChem23987; AC1L1ISA

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

360.3

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H13FN4O2
IUPAC Name: 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
Canonical SMILES: C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]
InChI: InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)
InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4712
ChEBI ID: CHEBI:93358
CAS Number: 152121-53-4
UNII: GX3Y2V80CV
DrugBank ID: DB17040
TTD ID: D0W3ZN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LOX-5 messenger RNA (ALOX5 mRNA)	TTSJ6Q4	LOX5_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[3]
Transient receptor potential cation channel subfamily A member 1 (TRPA1)	OTRDIR5M	TRPA1_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

Molecular Expression Atlas (MEA)

MEA Detail

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: 6016).
2	2,4,5- triarylimidazole inhibitors of IL-1 biosynthesis, Bioorg. Med. Chem. Lett. 5(11):1171-1176 (1995).
3	Role of cell signaling in B[a]P-induced apoptosis: characterization of unspecific effects of cell signaling inhibitors and apoptotic effects of B[a]P metabolites. Chem Biol Interact. 2005 Jan 15;151(2):101-19.
4	Mechanisms and Consequences of Variable TRPA1 Expression by Airway Epithelial Cells: Effects of TRPV1 Genotype and Environmental Agonists on Cellular Responses to Pollutants in Vitro and Asthma. Environ Health Perspect. 2023 Feb;131(2):27009. doi: 10.1289/EHP11076. Epub 2023 Feb 27.