Details of the Drug

General Information of Drug (ID: DMOL2Y0)

• Drug Name: 1-Dibenzo[b,f]oxepin-10-yl-4-methyl-piperazine
• Synonyms: RMI 60947; CHEMBL89970; piperazine, 1-dibenz[b,f]oxepin-10-yl-4-methyl-; Piperazine, 1-dibenz(b,f)oxepin-10-yl-4-methyl-; BRN 0624016; 1-Dibenz(b,f)oxepin-10-yl-4-methylpiperazine; 22012-06-2; AC1L4PU3; 1-Dibenzo[b,f]oxepin-10-yl-4-methyl-piperazine; AC1Q70N4; CTK8D8624; DTXSID60176452; ZINC26648468; BDBM50028598; AKOS005065368; 11-(4-Methylpiperazino)dibenz[b,f]oxepin; LS-111456; 1-benzo[b][1]benzoxepin-5-yl-4-methylpiperazine; 5-23-02-00446 (Beilstein Handbook Reference)

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); 292.4
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H20N2O
  IUPAC Name: 1-benzo[b][1]benzoxepin-5-yl-4-methylpiperazine
  Canonical SMILES: CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42
  InChI: InChI=1S/C19H20N2O/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19/h2-9,14H,10-13H2,1H3
  InChIKey: ZCCUIFWJESTQQQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 210956
  CAS Number: 22012-06-2
  TTD ID: D05UUW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[1]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[1]
Dopamine D5 receptor (D5R)	TTS2PH3	DRD5_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
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

References

• [1] Affinity of 10-(4-methylpiperazino)dibenz[b,f]oxepins for clozapine and spiroperidol binding sites in rat brain. J Med Chem. 1982 Jul;25(7):855-8.