Details of the Drug

General Information of Drug (ID: DMUHVEA)

• Drug Name: FPL-14294
• Synonyms: Fpl 14294; Hpa(SO3H)-met-gly-trp-met-asp-mephe-NH2NH3; (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-(4-sulfooxyphenyl)acetyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid; 4-(Sulfoxy)-phenylacetyl(mephe6)cck-6; 4-(Sulfoxy)phenylacetyl-methionyl-glycyl-trptophyl-methionyl-aspartyl-methylphenylalaninehydrazide

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1013.2
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C45H56N8O13S3
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-(4-sulfooxyphenyl)acetyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CN[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CC4=CC=C(C=C4)OS(=O)(=O)O
  InChI: InChI=1S/C45H56N8O13S3/c1-46-35(21-27-9-5-4-6-10-27)43(60)53-45(62)37(24-40(56)57)52-42(59)34(18-20-68-3)51-44(61)36(23-29-25-47-32-12-8-7-11-31(29)32)50-39(55)26-48-41(58)33(17-19-67-2)49-38(54)22-28-13-15-30(16-14-28)66-69(63,64)65/h4-16,25,33-37,46-47H,17-24,26H2,1-3H3,(H,48,58)(H,49,54)(H,50,55)(H,51,61)(H,52,59)(H,56,57)(H,53,60,62)(H,63,64,65)/t33-,34-,35-,36-,37-/m0/s1
  InChIKey: PKMRCHBERGHHNY-LTLCPEALSA-N
• Cross-matching ID:
  PubChem CID: 132969
  CAS Number: 154132-95-3
  TTD ID: D08GNX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Agonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Obesity
• ICD Disease Classification: 5B81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

References

• [1] Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.