Details of the Drug

General Information of Drug (ID: DMTJOWH)

Drug Name
CP-339818
Synonyms
CHEMBL281622; AC1LCVJB; CP 339818; Tocris-1399; C13847; (1-Benzyl-1H-quinolin-4-ylidene)-pentyl-amine; SureCN12648579; GTPL2558; SCHEMBL12648579; CHEBI:34602; 1-benzyl-N-pentylquinolin-4-imine; 1-benzyl-N-pentyl-quinolin-4-imine; ZINC17919916; BDBM50083523; ZINC100002080; ZINC253533285; NCGC00025144-01; AJ-70179; CP339818; AJ-70180; N-pentyl-1-(phenylmethyl)quinolin-4-imine
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): 1 Molecular Weight (mw) 304.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H24N2
IUPAC Name
1-benzyl-N-pentylquinolin-4-imine
Canonical SMILES
CCCCCN=C1C=CN(C2=CC=CC=C12)CC3=CC=CC=C3
InChI
InChI=1S/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3
InChIKey
MMGAVKCAGQCFHS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
656767
ChEBI ID
CHEMBL34602
CAS Number
185855-91-8
TTD ID
D0E9MC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
Voltage-gated potassium channel Kv1.3 (KCNA3) TTY3UE6 KCNA3_HUMAN Inhibitor [2]
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. (Ligand id: 2558).
2 Angular methoxy-substituted furo- and pyranoquinolinones as blockers of the voltage-gated potassium channel Kv1.3. J Med Chem. 2001 Apr 12;44(8):1249-56.