Details of the Drug

General Information of Drug (ID: DMV41P5)

Drug Name

JNJ-37822681

Synonyms

UNII-GJB2URS7NJ; JNJ-37822681; GJB2URS7NJ; CHEMBL3234237; 935776-74-2; SCHEMBL1022639; MolPort-039-267-898; BDBM50003063; ZINC34951380; DB12579; 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-; NCGC00386644-01; Z1558691527

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

372.34

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C17H17F5N4
IUPAC Name: N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
Canonical SMILES: C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F
InChI: InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
InChIKey: UVUYWJWYRLJHEN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16058752
CAS Number: 935776-74-2
DrugBank ID: DB12579
TTD ID: D0C8PE
INTEDE ID: DR1844

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Agonist	[2]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[3]

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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

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	1.04E-02	6.29E-02	3.54E-01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00728195) An Efficacy and Safety Study of 3 Fixed Doses of JNJ-37822681 in Participants With Schizophrenia. U.S. National Institutes of Health.
2	Population pharmacokinetics of JNJ-37822681, a selective fast-dissociating dopamine D receptor antagonist, in healthy subjects and subjects with schizophrenia and dose selection based on simulated D receptor occupancy. Clin Pharmacokinet. 2013 Nov;52(11):1005-15.
3	CYP3A4 and 3A5 catalysed alprazolam metabolism in vitro and in vivo. International Clinical Psychopharmacology, 2006, 21(4):A33.