Details of the Drug

General Information of Drug (ID: DM5D3SN)

Drug Name
PMID24999562C6b
Synonyms GTPL7927
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 849.1
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 26
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C40H72N12O8
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-5-methylhexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
Canonical SMILES
CC(C)CC[C@@H](C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CCC2CCCCC2
InChI
InChI=1S/C40H72N12O8/c1-23(2)14-16-27(48-37(58)29(20-24(3)4)47-33(54)17-15-25-10-6-5-7-11-25)36(57)51-30(22-41)39(60)52-19-9-13-31(52)38(59)49-26(12-8-18-46-40(44)45)35(56)50-28(34(43)55)21-32(42)53/h23-31H,5-22,41H2,1-4H3,(H2,42,53)(H2,43,55)(H,47,54)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H4,44,45,46)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
KAFZOLYKKCWUBI-HPMAGDRPSA-N
Cross-matching ID
PubChem CID
91623353
TTD ID
D0I0LW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuromedin-U receptor 2 (NMUR2) TT2L6C5 NMUR2_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of selective hexapeptide agonists to human neuromedin U receptors types 1 and 2. J Med Chem. 2014 Aug 14;57(15):6583-93.