Details of the Drug

General Information of Drug (ID: DMS7WQD)

Drug Name
2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid
Synonyms
2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid; 138731-14-3; 2-(ethoxycarbonyl)indole-5-carboxylic acid; 1H-INDOLE-2,5-DICARBOXYLIC ACID 2-ETHYL ESTER; CHEMBL503643; CAVYPAYXEMVXMS-UHFFFAOYSA-N; 2-ETHOXYCABONYL-5-INDOLE CARBOXYLIC ACID; 2-ethoxycarbonyl-1H-indole-5-carboxylic acid; SCHEMBL1306748; AC1Q34A5; CTK6F6093; DTXSID70592508; MolPort-004-323-750; KS-00000BY1; STK695496; SBB019411; 1264AJ; ZINC14985904; BDBM50268451; AKOS000161198; MCULE-3298585220; AB49136; NCGC00341253-01; BS-14093; SY043081; AJ-66467
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) 233.22
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H11NO4
IUPAC Name
2-ethoxycarbonyl-1H-indole-5-carboxylic acid
Canonical SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO4/c1-2-17-12(16)10-6-8-5-7(11(14)15)3-4-9(8)13-10/h3-6,13H,2H2,1H3,(H,14,15)
InChIKey
CAVYPAYXEMVXMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18071365
CAS Number
138731-14-3
TTD ID
D0P2UM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 5-hydroxyindole-2-carboxylic acid amides: novel histamine-3 receptor inverse agonists for the treatment of obesity. J Med Chem. 2009 Jul 9;52(13):3855-68.