Details of the Drug

General Information of Drug (ID: DMSD7B1)

• Drug Name: FVPTDVGAFAF
• Synonyms: CHEMBL406459; FVPTDVGAFAF

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)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-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)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N)O
  InChI: InChI=1S/C58H79N11O15/c1-31(2)46(55(80)60-30-44(71)61-33(5)49(74)63-40(27-37-20-13-9-14-21-37)52(77)62-34(6)50(75)65-42(58(83)84)28-38-22-15-10-16-23-38)66-53(78)41(29-45(72)73)64-56(81)48(35(7)70)68-54(79)43-24-17-25-69(43)57(82)47(32(3)4)67-51(76)39(59)26-36-18-11-8-12-19-36/h8-16,18-23,31-35,39-43,46-48,70H,17,24-30,59H2,1-7H3,(H,60,80)(H,61,71)(H,62,77)(H,63,74)(H,64,81)(H,65,75)(H,66,78)(H,67,76)(H,68,79)(H,72,73)(H,83,84)/t33-,34-,35+,39-,40-,41-,42-,43-,46-,47-,48-/m0/s1
  InChIKey: SQQZSWBNZZDEAJ-ILJNECBNSA-N
• Cross-matching ID:
  PubChem CID: 44274034
  TTD ID: D02NMK

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.