Details of the Drug

General Information of Drug (ID: DMFR79T)

Drug Name
TBC 11251 (TBC)
Indication
Disease Entry ICD 11 Status REF
Pulmonary arterial hypertension BB01.0 Withdrawn from market [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 441.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C24H31N3O5
IUPAC Name
N-(1-benzylpiperidin-4-yl)-3-ethoxy-N-methylpyridin-2-amine;(Z)-but-2-enedioic acid
Canonical SMILES
CCOC1=C(N=CC=C1)N(C)C2CCN(CC2)CC3=CC=CC=C3.C(=C\\C(=O)O)\\C(=O)O
InChI
InChI=1S/C20H27N3O.C4H4O4/c1-3-24-19-10-7-13-21-20(19)22(2)18-11-14-23(15-12-18)16-17-8-5-4-6-9-17;5-3(6)1-2-4(7)8/h4-10,13,18H,3,11-12,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
ADAMULBLHXHVFN-BTJKTKAUSA-N
Cross-matching ID
PubChem CID
9867934
TTD ID
D02EAS

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 Pulmonary arterial hypertension
ICD Disease Classification BB01.0
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 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Systemic administration of the endothelin-A receptor antagonist TBC 11251 attenuates cerebral vasospasm after experimental subarachnoid hemorrhage:... Neurosurgery. 1998 Dec;43(6):1409-17; discussion 1417-8.