Details of the Drug

General Information of Drug (ID: DM1MFTZ)

Drug Name

BETA-CCM

Synonyms

beta-CCM; Methyl beta-carboline-3-carboxylate; beta-Carboline-3-carboxylic acid methyl ester; 69954-48-9; 3-Carbomethoxy-beta-carboline; UNII-I2A008F6YL; methyl 9H-pyrido[3,4-b]indole-3-carboxylate; CHEMBL453066; CHEMBL268191; I2A008F6YL; Methyl 9H-Pyrido(3,4-b)indole-3-carboxylate; methyl 9H-beta-carboline-3-carboxylate; 9H-beta-Carboline-3-carboxylic acid methyl ester; 9H-Pyrido(3,4-b)indole-3-carboxylic acid, methyl ester; C13H10N2O2; Beta CCM; Lopac-E-002; Biomol-NT_000273; AC1L32LA; Lopac0_000523; SCHEMBL1066725

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)

226.23

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C13H10N2O2
IUPAC Name: methyl 9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES: COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI: InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 107704
ChEBI ID: CHEBI:92505
CAS Number: 69954-48-9
TTD ID: D0J0CA

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	[2]
GABA(A) receptor beta-2 (GABRB2)	TTZA1NY	GBRB2_HUMAN	Inhibitor	[1]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[3]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Four amino acid exchanges convert a diazepam-insensitive, inverse agonist-preferring GABAA receptor into a diazepam-preferring GABAA receptor. J Med Chem. 1994 Dec 23;37(26):4576-80.
2	Synthetic routes to 4-amino-3-carboxy-beta-carboline derivatives: incidental formation of novel furo[3,4-c]-beta-carbolin-2-ones displaying high af... J Med Chem. 1995 Jan 6;38(1):189-98.
3	beta-Carbolines as benzodiazepine receptor ligands. 1. Synthesis and benzodiazepine receptor interaction of esters of beta-carboline-3-carboxylic a... J Med Chem. 1983 Apr;26(4):499-503.