Details of the Drug

General Information of Drug (ID: DM0UADK)

• Drug Name: OCTOCLOTHEPIN
• Synonyms: Clorotepine; Octoclothepin; Octoclothepine; Clotepin; Clothepin; 13448-22-1; Clorotepine [INN]; Clorotepinum [INN-Latin]; Clorotepina [INN-Spanish]; CHEMBL64249; 1-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine; Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-; clothepine; clorothepin; Clorotepinum; Clorotepina; 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine; VUFB-6281; Octoclothepin maleate; CLOROTEPINE(-); AC1Q3SXZ; CLOROTEPINE (+); OCTOCLOTHEPIN,(-)

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); 344.9
  Topological Polar Surface Area (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H21ClN2S
  IUPAC Name: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
  Canonical SMILES: CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
  InChI: InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
  InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1238
  ChEBI ID: CHEBI:135459
  CAS Number: 13448-22-1
  TTD ID: D0D3YN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[1]
5-HT 6 receptor (HTR6)	TTJS8PY	5HT6R_HUMAN	Inhibitor	[2]
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1B (ADRA1B)	TTBRKXS	ADA1B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_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
5-HT 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

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