Details of the Drug

General Information of Drug (ID: DMT2Z1L)

Drug Name

FCE-22716

Synonyms

1-(6-Methylergolin-8beta-yl)hydantoin; 1-[[(8beta)-6-Methylergolin-8-yl]methyl]-2,4-imidazolidinedione; 7beta-(2,4,-Dioxo-1-imidazolidinylmethyl)-9-methyl-2,5balpha,6,7,8,9,9abeta,10-octahydroindolo[4,3a,3-f,g]quinoline; 8beta-(2,4-Dioxo-1-imidazolidinylmethyl)-6-methylergoline

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): 0

Molecular Weight (mw)

338.4

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H22N4O2
IUPAC Name: 1-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazolidine-2,4-dione
Canonical SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CN5CC(=O)NC5=O
InChI: InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,11,14,16,20H,5-6,8-10H2,1H3,(H,21,24,25)/t11-,14-,16-/m1/s1
InChIKey: VXIHQTMCLKWCBN-DJSGYFEHSA-N

Cross-matching ID

PubChem CID: 125720
CAS Number: 95688-34-9
TTD ID: D02SKA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Antagonist	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Modulator	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Mechanism of the antihypertensive effect of FCE 22716, a new ergoline derivative, in the spontaneously hypertensive rat. Pharmacology. 1989;38(2):78-92.