Details of the Drug

General Information of Drug (ID: DMUEBRN)

Drug Name
Ac-His-DNal(2)-Arg-Trp-NH2
Synonyms CHEMBL454736; Ac-His-DNal(2)-Arg-Trp-NH2
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): 3 Molecular Weight (mw) 735.8
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C38H45N11O5
IUPAC Name
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Canonical SMILES
CC(=O)N[C@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N
InChI
InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32-,33+/m0/s1
InChIKey
OHBCPCNJWIQQPW-ZWDYZTTJSA-N
Cross-matching ID
PubChem CID
44568851
TTD ID
D0J0DK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor (MCR) TTEOSZT NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Melanocortin tetrapeptide Ac-His-DPhe-Arg-Trp-NH2 modified at the para position of the benzyl side chain (DPhe): importance for mouse melanocortin-... J Med Chem. 2008 Sep 25;51(18):5585-93.