Details of the Drug

General Information of Drug (ID: DMKH8TC)

• Drug Name: Etisulergine
• Synonyms: Etisulergine; UNII-28N73Q6O7Y; 64795-23-9; 28N73Q6O7Y; Etisulerginum; Etisulergina; etisulergine[inn]; Etisulergine [INN]; Etisulerginum [INN-Latin]; Etisulergina [INN-Spanish]; CQ 32-084; AC1L2AKJ; AC1Q6V8T; SCHEMBL219311; CHEMBL38992; BDBM50225361; 72782-54-8 (mono-hydrochloride)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 376.5
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H28N4O2S
  IUPAC Name: (6aR,9S,10aR)-9-(diethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
  Canonical SMILES: CCN(CC)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
  InChI: InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1
  InChIKey: YHEIHLVIKSTGJE-YXJHDRRASA-N
• Cross-matching ID:
  PubChem CID: 68847
  CAS Number: 64795-23-9
  TTD ID: D0YG1E

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[1]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] Resolution and absolute configuration of the potent dopamine agonist N,N-diethyl-N'-[(3 alpha, 4a alpha, 10a beta)-1,2,3,4,4a,5,10,10a- -octahydro-... J Med Chem. 1985 Oct;28(10):1540-2.