Details of the Drug

General Information of Drug (ID: DM7EBQL)

Drug Name

5-hexyl-2-(3-nitrophenoxy)phenol

Synonyms

CHEMBL264416

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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-(3-nitrophenoxy)phenol
Canonical SMILES: CCCCCCC1=CC(=C(C=C1)OC2=CC=CC(=C2)[N+](=O)[O-])O
InChI: InChI=1S/C18H21NO4/c1-2-3-4-5-7-14-10-11-18(17(20)12-14)23-16-9-6-8-15(13-16)19(21)22/h6,8-13,20H,2-5,7H2,1H3
InChIKey: ZPFZCOJDEYCPSH-UHFFFAOYSA-N

Cross-matching ID

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]

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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.