Details of the Drug

General Information of Drug (ID: DM4DB0W)

• Drug Name: NTE-2
• Synonyms: Methyl [(2s)-2-(5-{5-[4-({(2s)-2-[(3s)-3-Amino-2-Oxopiperidin-1-Yl]-2-Cyclohexylacetyl}amino)phenyl]pentyl}-2-Fluorophenyl)-3-(Quinolin-3-Yl)propyl]carbamate; NTE-2; GTPL8597; methyl N-[(2S)-2-[5-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentyl]-2-fluorophenyl]-3-quinolin-3-ylpropyl]carbamate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 735.9
  Logarithm of the Partition Coefficient (xlogp); 8.6
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C44H54FN5O4
  IUPAC Name: methyl N-[(2S)-2-[5-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentyl]-2-fluorophenyl]-3-quinolin-3-ylpropyl]carbamate
  Canonical SMILES: COC(=O)NC[C@@H](CC1=CC2=CC=CC=C2N=C1)C3=C(C=CC(=C3)CCCCCC4=CC=C(C=C4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N)F
  InChI: InChI=1S/C44H54FN5O4/c1-54-44(53)48-29-35(26-32-25-34-15-8-9-17-40(34)47-28-32)37-27-31(20-23-38(37)45)12-5-2-4-11-30-18-21-36(22-19-30)49-42(51)41(33-13-6-3-7-14-33)50-24-10-16-39(46)43(50)52/h8-9,15,17-23,25,27-28,33,35,39,41H,2-7,10-14,16,24,26,29,46H2,1H3,(H,48,53)(H,49,51)/t35-,39+,41+/m1/s1
  InChIKey: SDVPSGCYRLUZSS-WXSHXSFMSA-N
• Cross-matching ID:
  PubChem CID: 91801117
  TTD ID: D0N0ED

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	[1]

References

• [1] 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.