Details of the Drug

General Information of Drug (ID: DM05HBC)

Drug Name

2-(4-hexyl-2-methoxyphenoxy)pyrimidine

Synonyms

CHEMBL429332

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)

286.37

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H22N2O2
IUPAC Name: 2-(4-hexyl-2-methoxyphenoxy)pyrimidine
Canonical SMILES: CCCCCCC1=CC(=C(C=C1)OC2=NC=CC=N2)OC
InChI: InChI=1S/C17H22N2O2/c1-3-4-5-6-8-14-9-10-15(16(13-14)20-2)21-17-18-11-7-12-19-17/h7,9-13H,3-6,8H2,1-2H3
InChIKey: UIFANQCPIJLKBV-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.