Details of the Drug

General Information of Drug (ID: DM9U1HV)

Drug Name
5-fluoro-1H-indole-2-carboxylic acid
Synonyms
5-Fluoroindole-2-carboxylic acid; 399-76-8; 5-Fluoro-1H-indole-2-carboxylic acid; 2-Carboxy-5-fluoroindole; 1H-Indole-2-carboxylic acid, 5-fluoro-; CHEMBL23507; MLS000080089; WTXBRZCVLDTWLP-UHFFFAOYSA-N; MFCD00005612; SMR000037735; 5-Fluoroindole-2-carboxylic acid, 98%; Spectrum_001495; EINECS 206-919-5; PubChem1683; SpecPlus_000678; Spectrum5_001733; Opera_ID_1340; Spectrum4_001182; Spectrum3_001043; Spectrum2_001469; ACMC-209j9k; AC1Q4NE3; Lopac-265128; cid_1820; AC1Q73TI; AC1L1CB9; AC1Q73TJ; Lopac0_000071; Oprea1_012690
Indication
Disease Entry ICD 11 Status REF
Glioma 2A00.0 Investigative [1]
Melanoma 2C30 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 179.15
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H6FNO2
IUPAC Name
5-fluoro-1H-indole-2-carboxylic acid
Canonical SMILES
C1=CC2=C(C=C1F)C=C(N2)C(=O)O
InChI
InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
WTXBRZCVLDTWLP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1820
ChEBI ID
CHEBI:111276
CAS Number
399-76-8
TTD ID
D06BFH
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
AP endonuclease 1 (APEX1) TTHGL48 APEX1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Development and evaluation of human AP endonuclease inhibitors in melanoma and glioma cell lines. Br J Cancer. 2011 Feb 15;104(4):653-63.