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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.9
Logarithm of the Partition Coefficient (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
CHEMBL135459
CAS Number
13448-22-1
UNII
E65W20MU7A
DrugBank ID
DB15971
TTD ID
D0D3YN
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for (1)-adre... J Med Chem. 2010 Oct 14;53(19):7021-34.
2 Medicinal chemistry driven approaches toward novel and selective serotonin 5-HT6 receptor ligands. J Med Chem. 2005 Mar 24;48(6):1781-95.