Details of the Drug

General Information of Drug (ID: DMQ5ZVK)

Drug Name

JNJ-54175446

Synonyms

CWFVVQFVGMFTBD-SECBINFHSA-N; UNII-32524GLF40; 32524GLF40; 1627902-21-9; SCHEMBL16036477; BDBM254266; AKOS032947046; AS-35269; J3.655.327H; US9464084, 158; (R)-(2-chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-1H-[1,2,3]triazolo[4,5-c]pyridin-5(4H)-yl)methanone; (r)-(2-chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyrimidin-2-yl)-4-methyl-1,4,6,7-tetrahydro-5h-[1,2,3]triazolo[4,5-c]pyridin-5-yl)methanone; Methanone, (2-chloro-3-(trifluoromethyl)phenyl)((4R)-1-(5-fluoro-2-py

Indication

Disease Entry	ICD 11	Status	REF
Major depressive disorder	6A70.3	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

440.8

Topological Polar Surface Area (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H13ClF4N6O
IUPAC Name: [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
Canonical SMILES: C[C@@H]1C2=C(CCN1C(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl)N(N=N2)C4=NC=C(C=N4)F
InChI: InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1
InChIKey: CWFVVQFVGMFTBD-SECBINFHSA-N

Cross-matching ID

PubChem CID: 90409366
CAS Number: 1627902-21-9
DrugBank ID: DB15358
TTD ID: D0VI4N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2X purinoceptor 7 (P2RX7)	TT473XN	P2RX7_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Major depressive disorder

ICD Disease Classification

6A70.3

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
P2X purinoceptor 7 (P2RX7)	DTT	P2RX7	1.11E-06	0.37	0.49

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Efficacy and safety of CE-224,535, an antagonist of P2X7 receptor, in treatment of patients with rheumatoid arthritis inadequately controlled by methotrexate. J Rheumatol. 2012 Apr;39(4):720-7.
3	Clinical pipeline report, company report or official report of AstraZeneca (2009).
4	Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
5	Molecular and functional properties of P2X receptors ecent progress and persisting challenges. Purinergic Signal. 2012 September; 8(3): 375-417.
6	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
8	Pharmacological characterization of a novel centrally permeable P2X7 receptor antagonist: JNJ-47965567. Br J Pharmacol. 2013 Oct;170(3):624-40.
9	P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.