Details of the Drug

General Information of Drug (ID: DMWIMUZ)

• Drug Name: Isoquinoline-3-carboxylic acid methyl ester
• Synonyms: methyl isoquinoline-3-carboxylate; 27104-73-0; Methyl 3-isoquinolinecarboxylate; Isoquinoline-3-carboxylic acid methyl ester; 3-Isoquinolinecarboxylic acid, methyl ester; MFCD00075138; PubChem16888; AC1LDU8C; AC1Q5ZLC; Maybridge1_001945; ACMC-1CRQ5; KSC497K1B; SCHEMBL214090; CHEMBL416152; 3-(Methoxycarbonyl)isoquinoline; Methylisoquinoline-3-carboxylate; KS-00000GIP; HMS547A09; CTK3J7510; DTXSID10352385; MolPort-000-141-870; ZBCGBIZQNMVMPC-UHFFFAOYSA-N; methyl isoquinoline-3-carbo-xylate; ZINC132552; BCP05782; ANW-48722; RW2951

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 187.19
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H9NO2
  IUPAC Name: methyl isoquinoline-3-carboxylate
  Canonical SMILES: COC(=O)C1=CC2=CC=CC=C2C=N1
  InChI: InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
  InChIKey: ZBCGBIZQNMVMPC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 725374
  CAS Number: 27104-73-0
  TTD ID: D0R2HJ

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]

References

• [1] Synthesis of novel 3-substituted beta-carbolines as benzodiazepine receptor ligands: probing the benzodiazepine receptor pharmacophore. J Med Chem. 1988 Sep;31(9):1854-61.