Details of the Drug

General Information of Drug (ID: DMD7VOZ)

Drug Name
PMID24999562C8d
Synonyms GTPL7926; BDBM50049424
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): 4 Molecular Weight (mw) 1018.2
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 28
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C51H67N15O8
IUPAC Name
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)CCC5=CN=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N
InChI
InChI=1S/C51H67N15O8/c52-42(67)29-38(44(53)69)64-45(70)36(15-7-23-59-50(54)55)62-48(73)41-17-9-25-66(41)49(74)37(16-8-24-60-51(56)57)63-47(72)40(27-31-10-2-1-3-11-31)65-46(71)39(61-43(68)21-19-32-12-6-22-58-30-32)28-33-18-20-34-13-4-5-14-35(34)26-33/h1-6,10-14,18,20,22,26,30,36-41H,7-9,15-17,19,21,23-25,27-29H2,(H2,52,67)(H2,53,69)(H,61,68)(H,62,73)(H,63,72)(H,64,70)(H,65,71)(H4,54,55,59)(H4,56,57,60)/t36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
HPJGEESDHAUUQR-SKGSPYGFSA-N
Cross-matching ID
PubChem CID
91623352
TTD ID
D0M9DD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuromedin-U receptor 1 (NMUR1) TTI7T1Q NMUR1_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.