Details of the Drug

General Information of Drug (ID: DMUOEKM)

Drug Name

JNJ-39393406

Synonyms

JNJ-39393406; UNII-T930SOU82P; T930SOU82P; JNJ 39393406; 953428-73-4; SCHEMBL827762; CHEMBL3545291; DB11867; 1H-1,2,4-Triazole-1-propanamide, 3-((2,2-difluoro-1,3-benzodioxol-5-yl)amino)-N,N-dimethyl-5-(4-pyridinyl)-

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Phase 2	[1]
Tobacco dependence	6C4A.2	Phase 2	[1]
Cognitive impairment	6D71	Phase 1	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

416.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H18F2N6O3
IUPAC Name: 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-pyridin-4-yl-1,2,4-triazol-1-yl]-N,N-dimethylpropanamide
Canonical SMILES: CN(C)C(=O)CCN1C(=NC(=N1)NC2=CC3=C(C=C2)OC(O3)(F)F)C4=CC=NC=C4
InChI: InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)
InChIKey: IURMHZBQEYNQOH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16755766
CAS Number: 953428-73-4
DrugBank ID: DB11867
TTD ID: D02NTS

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA 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	ClinicalTrials.gov (NCT01556217) A Pharmacokinetic Study to Characterize JNJ-39393406 in the Cerebrospinal Fluid of Healthy Volunteers. U.S. National Institutes of Health.
3	Allosteric alpha-7 nicotinic receptor modulation and P50 sensory gating in schizophrenia: a proof-of-mechanism study. Neuropharmacology. 2013 Jan;64:197-204.