Details of the Drug

General Information of Drug (ID: DM4FKR1)

Drug Name
H-Arg-Arg-Pro-Tyr-Ile-N-Me-Leu-OH
Synonyms CHEMBL508130; H-Arg-Arg-Pro-Tyr-Ile-N-Me-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]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O)NC(=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(36(57)50(5)30(37(58)59)20-22(2)3)49-33(54)28(21-24-13-15-25(52)16-14-24)48-34(55)29-12-9-19-51(29)35(56)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,48,55)(H,49,54)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t23-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
DUYQEARXOLBXOJ-VGPFALITSA-N
Cross-matching ID
PubChem CID
44578943
TTD ID
D0OT9G

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.