Details of the Drug

General Information of Drug (ID: DMDUR4C)

• Drug Name: FPYVAE peptide
• Synonyms: CHEMBL1165259; FPYVAE; GTPL3024; BDBM50321107; FPYVAE peptide [PMID: 20494585]; (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]propanamido]pentanedioic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 724.8
  Logarithm of the Partition Coefficient (xlogp); -2.4
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C36H48N6O10
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanedioic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)N
  InChI: InChI=1S/C36H48N6O10/c1-20(2)30(34(49)38-21(3)31(46)39-26(36(51)52)15-16-29(44)45)41-32(47)27(19-23-11-13-24(43)14-12-23)40-33(48)28-10-7-17-42(28)35(50)25(37)18-22-8-5-4-6-9-22/h4-6,8-9,11-14,20-21,25-28,30,43H,7,10,15-19,37H2,1-3H3,(H,38,49)(H,39,46)(H,40,48)(H,41,47)(H,44,45)(H,51,52)/t21-,25-,26-,27-,28-,30-/m0/s1
  InChIKey: QKSOHTFYHNYHRK-YFVDCHTDSA-N
• Cross-matching ID:
  PubChem CID: 46906163
  TTD ID: D01WQF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_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
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

References

• [1] Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase. Bioorg Med Chem. 2010 Jun 15;18(12):4300-9.