Details of the Drug

General Information of Drug (ID: DMNRSYA)

Drug Name

5-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline

Synonyms

5-Methoxytryptoline; 30439-19-1; CHEMBL6586; 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-5-methoxy-; 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-5-methoxy-; 5-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline; SCHEMBL4525164; CTK4G5204; DTXSID10184522; VPZWHBCLJCKHGZ-UHFFFAOYSA-N; AC1Q5856; AC1L5390; BDBM50136499; AKOS023631742; 1,2,3,4-Tetrahydro-5-methoxy-beta-carboline; 5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

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)

202.25

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H14N2O
IUPAC Name: 5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Canonical SMILES: COC1=CC=CC2=C1C3=C(N2)CNCC3
InChI: InChI=1S/C12H14N2O/c1-15-11-4-2-3-9-12(11)8-5-6-13-7-10(8)14-9/h2-4,13-14H,5-7H2,1H3
InChIKey: VPZWHBCLJCKHGZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 169160
CAS Number: 30439-19-1
TTD ID: D00NSA

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]
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

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Binding of beta-carbolines at imidazoline I2 receptors: a structure-affinity investigation. Bioorg Med Chem Lett. 2004 Feb 23;14(4):999-1002.
2	Binding of beta-carbolines at 5-HT(2) serotonin receptors. Bioorg Med Chem Lett. 2003 Dec 15;13(24):4421-5.