Details of the Drug

General Information of Drug (ID: DM1Q83B)

• Drug Name: Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro
• Synonyms: Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro; CHEMBL216386; BDBM50027353

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1119.3
  Logarithm of the Partition Coefficient (xlogp); -3.6
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C53H78N14O13
  IUPAC Name: (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)O)N
  InChI: InChI=1S/C53H78N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,11-12,28-29,32,34-40,43,59H,3,6-10,13-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29-,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
  InChIKey: RDZJYRCUGADIDN-AXPLDACSSA-N
• Cross-matching ID:
  PubChem CID: 44346192
  TTD ID: D0K0OY

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] Inhibition of the renin-angiotensin system. A new approach to the therapy of hypertension. J Med Chem. 1981 Apr;24(4):355-61.