Details of the Drug

General Information of Drug (ID: DMFIE0U)

• Drug Name: NTE-1
• Synonyms: Methyl [(2s)-2-[4-({5-[4-({(2s)-2-[(3s)-3-Amino-2-Oxopiperidin-1-Yl]-2-Cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(Quinolin-3-Yl)propyl]carbamate; NTE-1; GTPL8596; 2Q6; methyl N-[(2S)-2-[4-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentoxy]phenyl]-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); 733.9
  Logarithm of the Partition Coefficient (xlogp); 7.8
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C44H55N5O5
  IUPAC Name: methyl N-[(2S)-2-[4-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentoxy]phenyl]-3-quinolin-3-ylpropyl]carbamate
  Canonical SMILES: COC(=O)NC[C@@H](CC1=CC2=CC=CC=C2N=C1)C3=CC=C(C=C3)OCCCCCC4=CC=C(C=C4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N
  InChI: InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1
  InChIKey: IGRIVAWLJUPVMM-UDEWTJCRSA-N
• Cross-matching ID:
  PubChem CID: 91801116
  TTD ID: D0N9YP

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.