Details of the Drug

General Information of Drug (ID: DMQ1BE8)

Drug Name

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

Synonyms

CHEMBL6310; 7-Methoxy-1,2,3,4-tetrahydro-beta-carboline; AC1LCCZT; 7-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline; 7-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole; SCIRNASYBOGBOO-UHFFFAOYSA-N; BDBM50132097; ZINC13587968; AKOS004119616; 91566-22-2; 7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole; Methyl 2,3,4,9-tetrahydro-1H-beta-carbolin-7-yl ether #

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: 7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Canonical SMILES: COC1=CC2=C(C=C1)C3=C(N2)CNCC3
InChI: InChI=1S/C12H14N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6,13-14H,4-5,7H2,1H3
InChIKey: SCIRNASYBOGBOO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 599482
TTD ID: D05GDP

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	Binding of an imidazopyridoindole at imidazoline I2 receptors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):527-9.
2	Binding of beta-carbolines at 5-HT(2) serotonin receptors. Bioorg Med Chem Lett. 2003 Dec 15;13(24):4421-5.