Details of the Drug

General Information of Drug (ID: DMCSTP5)

• Drug Name: FGGFTGARKSARKLRNQ

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1894.1
  Logarithm of the Partition Coefficient (xlogp); -12.2
  Rotatable Bond Count (rotbonds); 66
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C82H136N30O22
  IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
  InChI: InChI=1S/C82H136N30O22/c1-43(2)35-56(74(128)107-54(27-18-34-96-82(92)93)72(126)110-58(38-61(87)116)75(129)108-55(79(133)134)28-29-60(86)115)109-71(125)50(23-12-14-30-83)105-70(124)53(26-17-33-95-81(90)91)104-67(121)45(4)101-77(131)59(42-113)111-73(127)51(24-13-15-31-84)106-69(123)52(25-16-32-94-80(88)89)103-66(120)44(3)100-63(118)41-99-78(132)65(46(5)114)112-76(130)57(37-48-21-10-7-11-22-48)102-64(119)40-97-62(117)39-98-68(122)49(85)36-47-19-8-6-9-20-47/h6-11,19-22,43-46,49-59,65,113-114H,12-18,23-42,83-85H2,1-5H3,(H2,86,115)(H2,87,116)(H,97,117)(H,98,122)(H,99,132)(H,100,118)(H,101,131)(H,102,119)(H,103,120)(H,104,121)(H,105,124)(H,106,123)(H,107,128)(H,108,129)(H,109,125)(H,110,126)(H,111,127)(H,112,130)(H,133,134)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
  InChIKey: YWJIJXCRNQLPGY-VUXBHJHDSA-N
• Cross-matching ID:
  PubChem CID: 91934915
  TTD ID: D0BH3Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_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
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25

References

• [1] Synergistic effect of basic residues at positions 14-15 of nociceptin on binding affinity and receptor activation. Bioorg Med Chem. 2008 Oct 15;16(20):9261-7.