Details of the Drug

General Information of Drug (ID: DM5G91Z)

• Drug Name: Ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
• Synonyms: CHEMBL1269786; iodo-betaCCE; ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate; SCHEMBL7380021; LTYUPBZLKIUGQX-UHFFFAOYSA-N; BDBM50329629; 6-iodo-beta-carboline-3-carboxylic-acid-ethylester; 6-Iodo-beta-carbolin-3-carboxylic acid ethyl ester

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); 366.15
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H11IN2O2
  IUPAC Name: ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
  Canonical SMILES: CCOC(=O)C1=NC=C2C(=C1)C3=C(N2)C=CC(=C3)I
  InChI: InChI=1S/C14H11IN2O2/c1-2-19-14(18)12-6-10-9-5-8(15)3-4-11(9)17-13(10)7-16-12/h3-7,17H,2H2,1H3
  InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13037317
  TTD ID: D0D4MM

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]
GABA(A) receptor alpha-2 (GABRA2)	TTBMV1G	GBRA2_HUMAN	Inhibitor	[1]
GABA(A) receptor alpha-3 (GABRA3)	TT37EDJ	GBRA3_HUMAN	Inhibitor	[1]
GABA(A) receptor alpha-5 (GABRA5)	TTNZPQ1	GBRA5_HUMAN	Inhibitor	[1]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[1]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Design, synthesis, and subtype selectivity of 3,6-disubstituted -carbolines at Bz/GABA(A)ergic receptors. SAR and studies directed toward agents f... Bioorg Med Chem. 2010 Nov 1;18(21):7548-64.