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) 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) 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.