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]
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) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
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
CHEMBL453066
CAS Number
69954-48-9
TTD ID
D0J0CA
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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]
Molecular Interaction Atlas (MIA) 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.