Details of the Drug

General Information of Drug (ID: DM3JGVF)

Drug Name
1,2,3,4-Tetrahydro-pyrazino[1,2-a]indole
Synonyms
1,2,3,4-tetrahydropyrazino[1,2-a]indole; 41838-39-5; 1,2,3,4-Tetrahydro-pyrazino[1,2-a]indole; CHEMBL6393; A1-02013; Pyrazino[1,2-a]indole, 1,2,3,4-tetrahydro-; SCHEMBL2356686; AEIDURNZWCNQIM-UHFFFAOYSA-N; MolPort-022-905-760; 2,3-dihydropyrazino[1,2-a]indole; ZINC13586839; STL290420; BDBM50108307; AKOS015996057; FCH1167619; OR70091; AJ-64212; AX8245433; KB-216229; FT-0682685; BB 0256492
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 172.23
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C11H12N2
IUPAC Name
1,2,3,4-tetrahydropyrazino[1,2-a]indole
Canonical SMILES
C1CN2C(=CC3=CC=CC=C32)CN1
InChI
InChI=1S/C11H12N2/c1-2-4-11-9(3-1)7-10-8-12-5-6-13(10)11/h1-4,7,12H,5-6,8H2
InChIKey
AEIDURNZWCNQIM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14595509
ChEBI ID
CHEMBL6393
CAS Number
41838-39-5
TTD ID
D0C1SE
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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 Inhibitor [2]
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [1]
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
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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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
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References

1 Pyrazino[1,2-a]indoles as novel high-affinity and selective imidazoline I(2) receptor ligands. Bioorg Med Chem Lett. 2004 Feb 23;14(4):1003-5.
2 Evaluation of isotryptamine derivatives at 5-HT(2) serotonin receptors. Bioorg Med Chem Lett. 2002 Jan 21;12(2):155-8.