Details of the Drug

General Information of Drug (ID: DMQMT1A)

Drug Name

3-Methoxycarbonyl-2-methyl-9H-beta-carbolin-2-ium

Synonyms

CHEMBL97741

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)

241.26

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H13N2O2+
IUPAC Name: methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate
Canonical SMILES: C[N+]1=C(C=C2C3=CC=CC=C3NC2=C1)C(=O)OC
InChI: InChI=1S/C14H12N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3/p+1
InChIKey: UUMQQVGTICTWCW-UHFFFAOYSA-O

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-1 (GABRA1)	TT1MPAY	GBRA1_HUMAN	Inhibitor	[1]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	N-2 methylated quaternary derivatives of beta-carboline-3-carboxylates inhibit acetylcholinesterase in vitroO, Bioorg. Med. Chem. Lett. 3(12):2831-2836 (1993).