Details of the Drug

General Information of Drug (ID: DMOCZVB)

Drug Name
N-(3-(4-hexyl-2-hydroxyphenoxy)phenyl)acetamide
Synonyms CHEMBL404983
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) 327.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H25NO3
IUPAC Name
N-[3-(4-hexyl-2-hydroxyphenoxy)phenyl]acetamide
Canonical SMILES
CCCCCCC1=CC(=C(C=C1)OC2=CC=CC(=C2)NC(=O)C)O
InChI
InChI=1S/C20H25NO3/c1-3-4-5-6-8-16-11-12-20(19(23)13-16)24-18-10-7-9-17(14-18)21-15(2)22/h7,9-14,23H,3-6,8H2,1-2H3,(H,21,22)
InChIKey
DCPQCSKZPKBKGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44450093
ChEBI ID
CHEMBL404983
TTD ID
D0X8JE
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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.