Details of the Drug

General Information of Drug (ID: DMXLPO6)

Drug Name

PQ-1

Synonyms

Substituted quinolines (cancer/ocular disease/malaria), Kansas State University

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

405.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C21H22F3N3O2
IUPAC Name: N'-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]propane-1,3-diamine
Canonical SMILES: CC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3
InChIKey: PPRRJSWOEFBRDQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gap junction alpha-8 protein (Cx50)	TTJ7ATH	CXA8_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 732).