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]
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
ChEBI ID
CHEMBL3234237
CAS Number
935776-74-2
UNII
GJB2URS7NJ
DrugBank ID
DB12579
TTD ID
D0C8PE
INTEDE ID
DR1844
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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]

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 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
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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.