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Pulmonary arterial hypertension	BB01.0	Withdrawn from market	[1]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

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)

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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)

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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.