Details of the Drug

General Information of Drug (ID: DMNYOV3)

Drug Name

5-hexyl-2-(pyrimidin-2-yloxy)phenol

Synonyms

CHEMBL258931

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): 0

Molecular Weight (mw)

272.34

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H20N2O2
IUPAC Name: 5-hexyl-2-pyrimidin-2-yloxyphenol
Canonical SMILES: CCCCCCC1=CC(=C(C=C1)OC2=NC=CC=N2)O
InChI: InChI=1S/C16H20N2O2/c1-2-3-4-5-7-13-8-9-15(14(19)12-13)20-16-17-10-6-11-18-16/h6,8-12,19H,2-5,7H2,1H3
InChIKey: CWDKJRBSXCNZHS-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.