Details of the Drug

General Information of Drug (ID: DM107RT)

Drug Name
H-Arg-Arg-Pro-Tyr-N-Me-Ile-Leu-OH
Synonyms CHEMBL503059; H-Arg-Arg-Pro-Tyr-N-Me-Ile-Leu-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): 5 Molecular Weight (mw) 831
Logarithm of the Partition Coefficient (xlogp) -2.3
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C39H66N12O8
IUPAC Name
(2S)-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]-methylamino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N(C)C(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C39H66N12O8/c1-6-23(4)31(34(55)49-29(37(58)59)20-22(2)3)50(5)35(56)28(21-24-13-15-25(52)16-14-24)48-33(54)30-12-9-19-51(30)36(57)27(11-8-18-46-39(43)44)47-32(53)26(40)10-7-17-45-38(41)42/h13-16,22-23,26-31,52H,6-12,17-21,40H2,1-5H3,(H,47,53)(H,48,54)(H,49,55)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t23-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
AGCKRBKIEACUSP-VGPFALITSA-N
Cross-matching ID
PubChem CID
44578944
ChEBI ID
CHEMBL503059
TTD ID
D0H7EB

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.