General Information of Drug (ID: DM0OJZF)

Drug Name
5-hexyl-2-(2-nitrophenoxy)phenol
Synonyms CHEMBL264415; 5-hexyl-2-(2-nitrophenoxy)phenol
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): 1 Molecular Weight (mw) 315.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H21NO4
IUPAC Name
5-hexyl-2-(2-nitrophenoxy)phenol
Canonical SMILES
CCCCCCC1=CC(=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
InChIKey
ASCHWJRXPZBPHV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44450122
TTD ID
D0TH7L

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Fatty acid synthetase I (Bact inhA) TTVTX4N INHA_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and in vitro antimycobacterial activity of B-ring modified diaryl ether InhA inhibitors. Bioorg Med Chem Lett. 2008 May 15;18(10):3029-33.