Details of the Drug

General Information of Drug (ID: DM1QIPZ)

Drug Name
quinoline 2
Synonyms quinoline 2; Tert-Butyl [(2s)-2-(2,5-Difluorophenyl)-3-(Quinolin-3-Yl)propyl]carbamate; GTPL8599; SCHEMBL20364499; tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 398.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H24F2N2O2
IUPAC Name
tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate
Canonical SMILES
CC(C)(C)OC(=O)NC[C@@H](CC1=CC2=CC=CC=C2N=C1)C3=C(C=CC(=C3)F)F
InChI
InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKey
IRFHMTUHTBSEBK-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
91801114
TTD ID
D0E9JD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Insulin-degrading enzyme (IDE) TT2EDHU IDE_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: 8599).
2 Dual Exosite-binding Inhibitors of Insulin-degrading Enzyme Challenge Its Role as the Primary Mediator of Insulin Clearance in Vivo. J Biol Chem. 2015 Aug 14;290(33):20044-59.