Details of the Drug

General Information of Drug (ID: DMZHFWX)

• Drug Name: 6-(3,4-DICHLOROPHENYL)-1-[1-(METHYLOXY)-3-BUTEN-1-YL]-3-AZABICYCLO[4.1.0]HEPTANE (DIASTEREOMERIC MIX)
• Synonyms: CHEMBL1173087; 6-(3,4-DICHLOROPHENYL)-1-[1-(METHYLOXY)-3-BUTEN-1-YL]-3-AZABICYCLO[4.1.0]HEPTANE (DIASTEREOMERIC MIX); BDBM50322696; rac-6-(3,4-dichlorophenyl)-5-methoxy-1-1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptane

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 326.3
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H21Cl2NO
  IUPAC Name: (1S,6S)-6-(3,4-dichlorophenyl)-1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptane
  Canonical SMILES: COC(CC=C)[C@@]12C[C@]1(CCNC2)C3=CC(=C(C=C3)Cl)Cl
  InChI: InChI=1S/C17H21Cl2NO/c1-3-4-15(21-2)17-10-16(17,7-8-20-11-17)12-5-6-13(18)14(19)9-12/h3,5-6,9,15,20H,1,4,7-8,10-11H2,2H3/t15?,16-,17+/m1/s1
  InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
• Cross-matching ID:
  PubChem CID: 49799108
  TTD ID: D0K3EW
  VARIDT ID: DR01003

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 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

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.