Details of the Drug

General Information of Drug (ID: DM9PJZT)

• Drug Name: Ipamorelin
• Synonyms: Ipamorelin [INN]; SCHEMBL18428173; DTXSID80168955; CI-304; 2-Methylalanyl-L-histidyl-3-(2-naphthyl)-D-alanyl-D-phenylalanyl-L-lysinamide; 2-Methylalanyl-L-histidyl-3-(2-naphthyl)-D-alanyl-D-phenylalanyl-L-lysinamide.; (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide; 2-methylalanyl-L-histidyl-3-naphthalen-2-yl-D-alanyl-D-phenylalanyl-L-lysinamide, 2-Methylalanyl-L-histidyl-3-(2-naph

Indication

Disease Entry	ICD 11	Status	REF
Postoperative ileus	DA91-DB30	Phase 1/2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 711.9
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C38H49N9O5
  IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
  Canonical SMILES: CC(C)(C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N)N
  InChI: InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t29-,30+,31+,32-/m0/s1
  InChIKey: NEHWBYHLYZGBNO-BVEPWEIPSA-N
• Cross-matching ID:
  PubChem CID: 9831659
  CAS Number: 170851-70-4
  UNII: Y9M3S784Z6
  DrugBank ID: DB12370
  TTD ID: D08BEA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Growth hormone secretagogue receptor 1 (GHSR)	TTWDC17	GHSR_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Postoperative ileus
• ICD Disease Classification: DA91-DB30

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Growth hormone secretagogue receptor 1 (GHSR)	DTT	GHSR	4.56E-01	-0.14	-0.74

References

• [1] Emerging drugs for postoperative ileus. Expert Opin Emerg Drugs. 2007 Nov;12(4):619-26.
• [2] Efficacy of ipamorelin, a novel ghrelin mimetic, in a rodent model of postoperative ileus.J Pharmacol Exp Ther.2009 Jun;329(3):1110-6.