Details of the Drug

General Information of Drug (ID: DMEI890)

• Drug Name: FV-Aib-TDVGPFAF
• Synonyms: [Aib29,Asp31,Pro34,Phe35]CGRP(27-37)

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1184.3
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 31
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C59H81N11O15
  IUPAC Name: (3S)-3-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]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(C)(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N)O
  InChI: InChI=1S/C59H81N11O15/c1-32(2)46(67-52(78)41(30-45(73)74)64-55(81)48(35(6)71)68-58(85)59(7,8)69-56(82)47(33(3)4)66-50(76)39(60)27-36-19-12-9-13-20-36)54(80)61-31-44(72)70-26-18-25-43(70)53(79)63-40(28-37-21-14-10-15-22-37)51(77)62-34(5)49(75)65-42(57(83)84)29-38-23-16-11-17-24-38/h9-17,19-24,32-35,39-43,46-48,71H,18,25-31,60H2,1-8H3,(H,61,80)(H,62,77)(H,63,79)(H,64,81)(H,65,75)(H,66,76)(H,67,78)(H,68,85)(H,69,82)(H,73,74)(H,83,84)/t34-,35+,39-,40-,41-,42-,43-,46-,47-,48-/m0/s1
  InChIKey: GUILBDPDYMIGBQ-GBWZQAKSSA-N
• Cross-matching ID:
  PubChem CID: 44406785
  TTD ID: D0I2KW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcitonin gene-related peptide 1 (CALCA)	TTVSFJW	CALCA_HUMAN	Inhibitor	[1]
Calcitonin gene-related peptide receptor (CGRPR)	TTY6O0Q	CALRL_HUMAN	Inhibitor	[2]

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
Calcitonin gene-related peptide 1 (CALCA)	DTT	CALCA	1.80E-07	-0.32	-0.62

References

• [1] Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor. J Med Chem. 2008 Dec 25;51(24):7889-97.
• [2] 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.