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

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)

MIA Detail

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.