Details of the Drug

General Information of Drug (ID: DMSNM5O)

• Drug Name: ES-6864
• Synonyms: N-[N-[3-(Morpholinocarbonyl)-2(R)-(1-naphthylmethyl)propionyl]-3-(4-thiazolyl)-L-alanyl]cyclostatin-(2-morpholinoethyl)amide; 4(S)-[N-[3-(Morpholinocarbonyl)-2(R)-(1-naphthylmethyl)propionyl]-3-(4-thiazolyl)-L-alanylamino]-5-cyclohexyl-3(S)-hydroxypentanoic acid 2-morpholinoethylamide

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 791
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C42H58N6O7S
  IUPAC Name: (3S,4S)-5-cyclohexyl-3-hydroxy-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]pentanamide
  Canonical SMILES: C1CCC(CC1)C[C@@H]([C@H](CC(=O)NCCN2CCOCC2)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6
  InChI: InChI=1S/C42H58N6O7S/c49-38(27-39(50)43-13-14-47-15-19-54-20-16-47)36(23-30-7-2-1-3-8-30)45-42(53)37(26-34-28-56-29-44-34)46-41(52)33(25-40(51)48-17-21-55-22-18-48)24-32-11-6-10-31-9-4-5-12-35(31)32/h4-6,9-12,28-30,33,36-38,49H,1-3,7-8,13-27H2,(H,43,50)(H,45,53)(H,46,52)/t33-,36+,37+,38+/m1/s1
  InChIKey: UACWUNAXAAUHDZ-MVPOBJIPSA-N
• Cross-matching ID:
  PubChem CID: 6918071
  TTD ID: D0TD2F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[1]

References

• [1] A highly potent and long-acting oral inhibitor of human renin. Hypertension. 1988 Jun;11(6 Pt 2):708-12.