Details of the Drug

General Information of Drug (ID: DMZCA0K)

Drug Name
TBC-3711
Synonyms N-(2-Acetyl-4,6-dimethylphenyl)-3-[N-(3,4-dimethylisoxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
Indication
Disease Entry ICD 11 Status REF
Hypotension BA20-BA21 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 447.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H21N3O5S2
IUPAC Name
N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
Canonical SMILES
CC1=CC(=C(C(=C1)C(=O)C)NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)C)C
InChI
InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
InChIKey
IAYNHDZSSDUYHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9911482
CAS Number
349453-49-2
DrugBank ID
DB05407
TTD ID
D03LAB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypotension
ICD Disease Classification BA20-BA21
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00272961) A Study Of Different Doses Of TBC3711 In Patients With Uncontrolled High Blood Pressure Already Taking Medications For High Blood Pressure.. U.S. National Institutes of Health.
2 TBC3711, an ET(A) receptor antagonist, reduces neonatal hypoxia-induced pulmonary hypertension in piglets. Pediatr Res. 2001 Sep;50(3):374-83.