Details of the Drug

General Information of Drug (ID: DM47JFS)

Drug Name

Desethyl isoquine

Synonyms

desethyl isoquine; CHEMBL146826; ZINC1912679; BDBM50134934

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)

327.8

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H18ClN3O
IUPAC Name: 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol
Canonical SMILES: CCNCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
InChI: InChI=1S/C18H18ClN3O/c1-2-20-11-12-3-5-14(10-18(12)23)22-16-7-8-21-17-9-13(19)4-6-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
InChIKey: XWBLHPDICBKAEX-UHFFFAOYSA-N

Cross-matching ID

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	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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.