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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL507382
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.