Details of the Drug

General Information of Drug (ID: DMXLVG6)

• Drug Name: 3-(5-methoxy-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(5-methoxy-1H-indol-3-yl)propanoic acid; 39547-16-5; 3-(5-Methoxy-1H-indol-3-yl)-propionic acid; 1H-Indole-3-propanoic acid, 5-methoxy-; 3-(5-methoxyindol-3-yl)propanoic acid; CBMicro_030931; ChemDiv2_000435; AC1L48GT; Oprea1_046476; SCHEMBL3024961; CTK1C3093; 5-methoxyindole-3-propionic acid; ZLSZCJIWILJKMR-UHFFFAOYSA-N; MolPort-002-085-835; ZINC195148; HMS3604K06; HMS1370D17; 2429AE; STK984200; SBB028111; AKOS000300418; MCULE-1797370196; DB07723; CCG-108176; DS-3311; AK403360; SC-43672; BIM-0030775.P001; TR-055403; AX8188175

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); 219.24
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H13NO3
  IUPAC Name: 3-(5-methoxy-1H-indol-3-yl)propanoic acid
  Canonical SMILES: COC1=CC2=C(C=C1)NC=C2CCC(=O)O
  InChI: InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
  InChIKey: ZLSZCJIWILJKMR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 181137
  CAS Number: 39547-16-5
  UNII: CS268A9K9W
  DrugBank ID: DB07723
  TTD ID: D0E5HC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Inhibitor	[1]

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
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	DTT	PPARG	2.41E-01	-0.06	-0.25

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.