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
• #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
  ChEBI ID: CHEMBL3315348
  TTD ID: D0M9DD
• 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
Neuromedin-U receptor 1 (NMUR1)	TTI7T1Q	NMUR1_HUMAN	Agonist	[1]

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.