Details of the Drug

General Information of Drug (ID: DMWIHRX)

• Drug Name: inhibitor 19
• Synonyms: CHEMBL1782887; GTPL8621; BDBM50346448; inhibitor 19 [PMID: 21476495]; 2-[2-[[[(2S,6S,9E,13S)-13-amino-2-[(4-hydroxyphenyl)methyl]-4,14-dioxo-1,5-diazacyclotetradec-9-ene-6-carbonyl]amino]methyl]phenyl]acetic acid; 2-(2-(((2S,6S,13S,E)-13-Amino-2-(4-hydroxybenzyl)-4,14-dioxo-1,5-diazacyclotetradec-9-ene-6-carboxamido)methyl)phenyl)acetic Acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 536.6
  Logarithm of the Partition Coefficient (xlogp); -0.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H36N4O6
  IUPAC Name: 2-[2-[[[(2S,6S,9E,13S)-13-amino-2-[(4-hydroxyphenyl)methyl]-4,14-dioxo-1,5-diazacyclotetradec-9-ene-6-carbonyl]amino]methyl]phenyl]acetic acid
  Canonical SMILES: C\\1C[C@@H](C(=O)N[C@H](CC(=O)N[C@@H](CC/C=C1)C(=O)NCC2=CC=CC=C2CC(=O)O)CC3=CC=C(C=C3)O)N
  InChI: InChI=1S/C29H36N4O6/c30-24-9-3-1-2-4-10-25(29(39)31-18-21-8-6-5-7-20(21)16-27(36)37)33-26(35)17-22(32-28(24)38)15-19-11-13-23(34)14-12-19/h1-2,5-8,11-14,22,24-25,34H,3-4,9-10,15-18,30H2,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/b2-1+/t22-,24-,25-/m0/s1
  InChIKey: QUJXIMWUJGTUEG-CLKUPZDLSA-N
• Cross-matching ID:
  PubChem CID: 53259050
  TTD ID: D04DTE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leucyl-cysteinyl aminopeptidase (LNPEP)	TTY2KP7	LCAP_HUMAN	Inhibitor	[2]

References

• [1] The angiotensin AT4 receptor subtype as a target for the treatment of memory dysfunction associated with Alzheimer's disease. J Renin Angiotensin Aldosterone Syst. 2008 Dec;9(4):226-37.
• [2] Potent macrocyclic inhibitors of insulin-regulated aminopeptidase (IRAP) by olefin ring-closing metathesis. J Med Chem. 2011 Jun 9;54(11):3779-92.