Details of the Drug

General Information of Drug (ID: DMI479T)

Drug Name
1-(METHOXYMETHYL)-6-(NAPHTHALEN-2-YL)-3-AZABICYCLO[4.1.0]HEPTANE (ENANTIOMERIC MIX)
Synonyms SCHEMBL3260073; CHEMBL1172744; BDBM50322697; 1-(METHOXYMETHYL)-6-(NAPHTHALEN-2-YL)-3-AZABICYCLO[4.1.0]HEPTANE (ENANTIOMERIC MIX)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 267.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H21NO
IUPAC Name
(1R,6S)-1-(methoxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane
Canonical SMILES
COC[C@]12C[C@]1(CCNC2)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C18H21NO/c1-20-13-17-11-18(17,8-9-19-12-17)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,19H,8-9,11-13H2,1H3/t17-,18-/m1/s1
InChIKey
KTJHVHZJTXJNIH-QZTJIDSGSA-N
Cross-matching ID
PubChem CID
24803184
TTD ID
D0J4CB
VARIDT ID
DR01004

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_HUMAN Inhibitor [1]
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 6-(3,4-dichlorophenyl)-1-[(methyloxy)methyl]-3-azabicyclo[4.1.0]heptane: a new potent and selective triple reuptake inhibitor. J Med Chem. 2010 Jul 8;53(13):4989-5001.