Details of the Drug

General Information of Drug (ID: DMDG1ZX)

• Drug Name: FVATDVGPFAF
• Synonyms: CHEMBL385986; FVATDVGPFAF

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1170.3
  Logarithm of the Partition Coefficient (xlogp); -0.4
  Rotatable Bond Count (rotbonds); 31
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C58H79N11O15
  IUPAC Name: (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N)O
  InChI: InChI=1S/C58H79N11O15/c1-31(2)46(67-53(78)41(29-45(72)73)64-57(82)48(35(7)70)68-50(75)34(6)62-56(81)47(32(3)4)66-51(76)39(59)26-36-18-11-8-12-19-36)55(80)60-30-44(71)69-25-17-24-43(69)54(79)63-40(27-37-20-13-9-14-21-37)52(77)61-33(5)49(74)65-42(58(83)84)28-38-22-15-10-16-23-38/h8-16,18-23,31-35,39-43,46-48,70H,17,24-30,59H2,1-7H3,(H,60,80)(H,61,77)(H,62,81)(H,63,79)(H,64,82)(H,65,74)(H,66,76)(H,67,78)(H,68,75)(H,72,73)(H,83,84)/t33-,34-,35+,39-,40-,41-,42-,43-,46-,47-,48-/m0/s1
  InChIKey: WMTZDAHGKCEIAT-ILJNECBNSA-N
• Cross-matching ID:
  PubChem CID: 44406786
  TTD ID: D0E7CV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcitonin gene-related peptide receptor (CGRPR)	TTY6O0Q	CALRL_HUMAN	Inhibitor	[1]

References

• [1] Identification of the key residue of calcitonin gene related peptide (CGRP) 27-37 to obtain antagonists with picomolar affinity at the CGRP receptor. J Med Chem. 2006 Jan 26;49(2):616-24.