Details of the Drug

General Information of Drug (ID: DMENVKA)

• Drug Name: H-Arg-Arg-Pro-Tyr-Ile-Aac-OH
• Synonyms: CHEMBL507382; H-Arg-Arg-Pro-Tyr-Ile-Aac-OH

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 881.1
  Logarithm of the Partition Coefficient (xlogp); -2
  Rotatable Bond Count (rotbonds); 22
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C43H68N12O8
  IUPAC Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]adamantane-2-carboxylic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)NC1(C2CC3CC(C2)CC1C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
  InChI: InChI=1S/C43H68N12O8/c1-3-23(2)34(38(60)54-43(40(62)63)27-18-25-17-26(20-27)21-28(43)19-25)53-36(58)32(22-24-10-12-29(56)13-11-24)52-37(59)33-9-6-16-55(33)39(61)31(8-5-15-50-42(47)48)51-35(57)30(44)7-4-14-49-41(45)46/h10-13,23,25-28,30-34,56H,3-9,14-22,44H2,1-2H3,(H,51,57)(H,52,59)(H,53,58)(H,54,60)(H,62,63)(H4,45,46,49)(H4,47,48,50)/t23-,25?,26?,27?,28?,30-,31-,32-,33-,34-,43?/m0/s1
  InChIKey: CMCIRTPGPAKLJS-YTNDVNQYSA-N
• Cross-matching ID:
  PubChem CID: 44578945
  TTD ID: D0B4SQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neurotensin receptor type 1 (NTSR1)	TTTUMEP	NTR1_HUMAN	Inhibitor	[1]

References

• [1] Novel insights into GPCR-peptide interactions: mutations in extracellular loop 1, ligand backbone methylations and molecular modeling of neurotensi... Bioorg Med Chem. 2008 Oct 15;16(20):9359-68.