Details of the Drug

General Information of Drug (ID: DMSICYK)

• Drug Name: JMV 1813
• Synonyms: JMV 1813; CHEMBL415021

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); 983.1
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C49H66N12O10
  IUPAC Name: methyl 2-[[2-[[2-[3-[2-[[2-[[5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-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)[C@@H](CC5=CC=CC=C5)N
  InChI: InChI=1S/C49H66N12O10/c1-28(2)20-40(49(70)71-4)60-47(68)39(23-32-25-52-27-54-32)56-42(63)26-61-19-11-10-16-37(48(61)69)58-43(64)29(3)55-46(67)38(22-31-24-53-35-15-9-8-14-33(31)35)59-45(66)36(17-18-41(51)62)57-44(65)34(50)21-30-12-6-5-7-13-30/h5-9,12-15,24-25,27-29,34,36-40,53H,10-11,16-23,26,50H2,1-4H3,(H2,51,62)(H,52,54)(H,55,67)(H,56,63)(H,57,65)(H,58,64)(H,59,66)(H,60,68)/t29?,34-,36?,37?,38?,39?,40?/m1/s1
  InChIKey: LRJRTIDXMDONHY-UEHPUAOMSA-N
• Cross-matching ID:
  PubChem CID: 44315476
  TTD ID: D0D2ET

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.