Details of the Drug

General Information of Drug (ID: DM8Q7XV)

Drug Name

Rolafagrel

Synonyms

FCE-22178

Indication

Disease Entry	ICD 11	Status	REF
Nephritis	GB40	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

240.26

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H12N2O2
IUPAC Name: 7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylic acid
Canonical SMILES: C1CC(=CC2=C1C=CC(=C2)C(=O)O)N3C=CN=C3
InChI: InChI=1S/C14H12N2O2/c17-14(18)11-2-1-10-3-4-13(8-12(10)7-11)16-6-5-15-9-16/h1-2,5-9H,3-4H2,(H,17,18)
InChIKey: DQEDSIVMYUUZCK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thromboxane-A synthase (TBXAS1)	TTKNWZ4	THAS_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Nephritis

ICD Disease Classification

GB40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Thromboxane-A synthase (TBXAS1)	DTT	TBXAS1	6.56E-01	0.02	0.08

Molecular Expression Atlas (MEA)

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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 800001438)
2	Inhibition by FCE 22178 of platelet and glomerular thromboxane synthase in animal and human kidney disease. Adv Prostaglandin Thromboxane Leukot Res. 1991;21B:707-10.