Details of the Drug

General Information of Drug (ID: DM58JFR)

• Drug Name: FVPTDVG-Tic-FAF-Tic

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1417.6
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 31
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C75H92N12O16
  IUPAC Name: (3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic 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)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N5CC6=CC=CC=C6C[C@H]5C(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)[C@H](CC8=CC=CC=C8)N)O
  InChI: InChI=1S/C75H92N12O16/c1-42(2)62(82-68(95)55(38-61(90)91)80-72(99)64(45(6)88)84-69(96)57-31-20-32-85(57)74(101)63(43(3)4)83-66(93)53(76)33-46-21-10-7-11-22-46)71(98)77-39-60(89)86-40-51-29-18-16-27-49(51)36-58(86)70(97)79-54(34-47-23-12-8-13-24-47)67(94)78-44(5)65(92)81-56(35-48-25-14-9-15-26-48)73(100)87-41-52-30-19-17-28-50(52)37-59(87)75(102)103/h7-19,21-30,42-45,53-59,62-64,88H,20,31-41,76H2,1-6H3,(H,77,98)(H,78,94)(H,79,97)(H,80,99)(H,81,92)(H,82,95)(H,83,93)(H,84,96)(H,90,91)(H,102,103)/t44-,45+,53-,54-,55-,56-,57-,58-,59-,62-,63-,64-/m0/s1
  InChIKey: LZESRBNZLWMEIJ-GKKQDZIBSA-N
• Cross-matching ID:
  PubChem CID: 73353193
  TTD ID: D0K8ZD

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.