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
Topological Polar Surface Area (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
TTD ID
D0IM5E

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.
2 A study of the effects of large doses of glutethimide that were used for self-poisoning during pregnancy on human fetuses. Toxicol Ind Health. 2008 Feb-Mar;24(1-2):69-78.
3 Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
4 Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
5 Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
6 Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
7 New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
8 Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.