Details of the Drug

General Information of Drug (ID: DMNOI7B)

Drug Name
6,7,8,9-Tetrahydro-5-thia-8-aza-benzocycloheptene
Synonyms
2,3,4,5-tetrahydrobenzo[f][1,4]thiazepine; 58980-39-5; 2,3,4,5-tetrahydro-1,4-benzothiazepine; CHEMBL333343; 6,7,8,9-Tetrahydro-5-thia-8-aza-benzocycloheptene; 1,4-Benzothiazepine, 2,3,4,5-tetrahydro-; SCHEMBL2589907; CTK1D9777; DTXSID50483283; SUBDEKBXSIKCSA-UHFFFAOYSA-N; MolPort-022-153-088; BDBM50052886; 8761AB; ANW-63665; ZINC13757904; AKOS015856597; AJ-64367; AS-36127; KB-224927; TR-072578; AB0052636; ST24021452; FT-0733802; 2,3,4,5-tetrahydrobenzo[f]-1,4-thiazepine; X-3109; I14-16090
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) 165.26
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H11NS
IUPAC Name
2,3,4,5-tetrahydro-1,4-benzothiazepine
Canonical SMILES
C1CSC2=CC=CC=C2CN1
InChI
InChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2
InChIKey
SUBDEKBXSIKCSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12269106
CAS Number
58980-39-5
TTD ID
D0B2BO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_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
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Effect of ring size or an additional heteroatom on the potency and selectivity of bicyclic benzylamine-type inhibitors of phenylethanolamine N-meth... J Med Chem. 1996 Aug 30;39(18):3539-46.