Details of the Drug

General Information of Drug (ID: DMX3P68)

• Drug Name: JMV 1799
• Synonyms: JMV 1799; CHEMBL415110

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); 984.1
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C49H65N11O11
  IUPAC Name: methyl 2-[[2-[[2-[3-[2-[[2-[[5-amino-2-[3-(4-hydroxyphenyl)propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-2-oxoazepan-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
  Canonical SMILES: CC(C)CC(C(=O)OC)NC(=O)C(CC1=CN=CN1)NC(=O)CN2CCCCC(C2=O)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)CCC5=CC=C(C=C5)O
  InChI: InChI=1S/C49H65N11O11/c1-28(2)21-40(49(70)71-4)59-47(68)39(23-32-25-51-27-53-32)56-43(64)26-60-20-8-7-11-37(48(60)69)57-44(65)29(3)54-46(67)38(22-31-24-52-35-10-6-5-9-34(31)35)58-45(66)36(17-18-41(50)62)55-42(63)19-14-30-12-15-33(61)16-13-30/h5-6,9-10,12-13,15-16,24-25,27-29,36-40,52,61H,7-8,11,14,17-23,26H2,1-4H3,(H2,50,62)(H,51,53)(H,54,67)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,68)
  InChIKey: SVPHNBMMYLAPKY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44315612
  TTD ID: D0N9MH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin-releasing peptide receptor (GRPR)	TTC1MVT	GRPR_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin-releasing peptide receptor (GRPR)	DTT	GRPR	6.26E-01	-0.29	-0.6

References

• [1] Synthesis and biological evaluation of bombesin constrained analogues. J Med Chem. 2000 Jun 15;43(12):2356-61.