Details of the Drug

General Information of Drug (ID: DMTW571)

• Drug Name: F(4-Fluoro)VAE
• Synonyms: CHEMBL258583; F(4-Fluoro)VAE; F(4-fluro)VAE

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 482.5
  Logarithm of the Partition Coefficient (xlogp); -2.9
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C22H31FN4O7
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)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)F)N
  InChI: InChI=1S/C22H31FN4O7/c1-11(2)18(27-20(31)15(24)10-13-4-6-14(23)7-5-13)21(32)25-12(3)19(30)26-16(22(33)34)8-9-17(28)29/h4-7,11-12,15-16,18H,8-10,24H2,1-3H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)/t12-,15-,16-,18-/m0/s1
  InChIKey: HREKBPJJOGCVRC-RPZXMPESSA-N
• Cross-matching ID:
  PubChem CID: 44452269
  TTD ID: D0X1VL

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] Binding effect and design of a competitive inhibitory peptide for HMG-CoA reductase through modeling of an active peptide backbone. Bioorg Med Chem. 2008 Feb 1;16(3):1309-18.