Details of the Drug

General Information of Drug (ID: DMR17YI)

Drug Name

ISOQUINE

Synonyms

ISOQUINE; CHEMBL147587; NINDS_000687; Spectrum_000046; Spectrum4_000147; Spectrum2_000768; Spectrum5_000808; Spectrum3_000299; AC1L1D2I; KBioSS_000426; BSPBio_001838; KBioGR_000594; DivK1c_000687; SPBio_000816; SCHEMBL5836418; KBio2_000426; KBio1_000687; KBio3_001338; KBio2_002994; CTK6E7963; KBio2_005562; ZINC36378506; BDBM50134931; IDI1_000687; NCGC00178968-01; SBI-0051280.P003; AB00053418_02; 5-(7-chloroquinolin-4-ylamino)-2-diethylaminomethylphenol; 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

Indication

Disease Entry	ICD 11	Status	REF
Malaria	1F40-1F45	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

355.9

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H22ClN3O
IUPAC Name: 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol
Canonical SMILES: CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
InChI: InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2166
TTD ID: D03GNI
VARIDT ID: DR01048

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[2]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antimalarial activity of isoquine against Kenyan Plasmodium falciparum clinical isolates and association with polymorphisms in pfcrt and pfmdr1 genes. J Antimicrob Chemother. 2013 Apr;68(4):786-8.
2	Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.