Details of the Drug

General Information of Drug (ID: DM9XK05)

Drug Name
H-[Trp-Arg-Nva-Arg-Tyr]2-NH2
Synonyms CHEMBL408891; H-[Trp-Arg-Nva-Arg-Tyr]2-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1538.8
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 47
Hydrogen Bond Donor Count (hbonddonor) 23
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C74H107N25O12
IUPAC Name
(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Canonical SMILES
CCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C74H107N25O12/c1-3-13-52(92-65(106)54(19-9-31-85-71(77)78)91-62(103)49(75)37-43-39-89-50-17-7-5-15-47(43)50)64(105)95-57(22-12-34-88-74(83)84)68(109)98-59(36-42-25-29-46(101)30-26-42)69(110)99-60(38-44-40-90-51-18-8-6-16-48(44)51)70(111)96-55(20-10-32-86-72(79)80)66(107)93-53(14-4-2)63(104)94-56(21-11-33-87-73(81)82)67(108)97-58(61(76)102)35-41-23-27-45(100)28-24-41/h5-8,15-18,23-30,39-40,49,52-60,89-90,100-101H,3-4,9-14,19-22,31-38,75H2,1-2H3,(H2,76,102)(H,91,103)(H,92,106)(H,93,107)(H,94,104)(H,95,105)(H,96,111)(H,97,108)(H,98,109)(H,99,110)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88)/t49-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
InChIKey
QTWWWOBSQULXHE-MTVPJWGZSA-N
Cross-matching ID
PubChem CID
44409452
ChEBI ID
CHEMBL408891
TTD ID
D0J9VA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide Y receptor type 1 (NPY1R) TTRK9JT NPY1R_HUMAN Inhibitor [1]
Neuropeptide Y receptor type 2 (NPY2R) TTJ6WK9 NPY2R_HUMAN Inhibitor [1]
Neuropeptide Y receptor type 4 (NPY4R) TTW4N16 NPY4R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Neuropeptide Y (NPY) Y4 receptor selective agonists based on NPY(32-36): development of an anorectic Y4 receptor selective agonist with picomolar a... J Med Chem. 2006 Apr 20;49(8):2661-5.