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]
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
PubChem CID
11450263
ChEBI ID
CHEMBL146826
TTD ID
D0IM5E
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.