Details of the Drug

General Information of Drug (ID: DM1UBGQ)

Drug Name

2-(4,6-dimethoxypyrimidin-2-yloxy)-5-hexylphenol

Synonyms

CHEMBL258933

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)

332.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H24N2O4
IUPAC Name: 2-(4,6-dimethoxypyrimidin-2-yl)oxy-5-hexylphenol
Canonical SMILES: CCCCCCC1=CC(=C(C=C1)OC2=NC(=CC(=N2)OC)OC)O
InChI: InChI=1S/C18H24N2O4/c1-4-5-6-7-8-13-9-10-15(14(21)11-13)24-18-19-16(22-2)12-17(20-18)23-3/h9-12,21H,4-8H2,1-3H3
InChIKey: YNAUOGCPBHCMDN-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.