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]
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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
CAS Number: 41838-39-5
TTD ID: D0C1SE

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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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.