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
ChEBI ID
CHEMBL333343
CAS Number
58980-39-5
TTD ID
D0B2BO
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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]
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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
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
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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.