Details of the Drug

General Information of Drug (ID: DMLWBYO)

Drug Name
Tienoxolol
Synonyms UP-788-42
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 420.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H28N2O5S
IUPAC Name
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-(thiophene-2-carbonylamino)benzoate
Canonical SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=CC=CS2)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)
InChIKey
PHMRLCQEIQGCHH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
65678
CAS Number
90055-97-3
TTD ID
D06TVC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypertension
ICD Disease Classification BA00-BA04
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000171)
2 Effects of the beta-adrenoceptor antagonists atenolol and propranolol on human parotid and submandibular-sublingual salivary secretion. J Dent Res. 1994 Jan;73(1):5-10.