Details of the Drug

General Information of Drug (ID: DMG5LXT)

• Drug Name: FGGFTGARKSARKLYNQ

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1901.1
  Logarithm of the Partition Coefficient (xlogp); -9.7
  Rotatable Bond Count (rotbonds); 64
  Hydrogen Bond Donor Count (hbonddonor); 29
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C85H133N27O23
  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]-3-(4-hydroxyphenyl)propanoyl]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](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O
  InChI: InChI=1S/C85H133N27O23/c1-45(2)36-59(77(128)109-61(39-51-26-28-52(115)29-27-51)78(129)110-62(40-65(90)117)79(130)107-58(83(134)135)30-31-64(89)116)108-75(126)54(22-12-14-32-86)105-74(125)57(25-17-35-96-85(93)94)104-71(122)47(4)101-81(132)63(44-113)111-76(127)55(23-13-15-33-87)106-73(124)56(24-16-34-95-84(91)92)103-70(121)46(3)100-67(119)43-99-82(133)69(48(5)114)112-80(131)60(38-50-20-10-7-11-21-50)102-68(120)42-97-66(118)41-98-72(123)53(88)37-49-18-8-6-9-19-49/h6-11,18-21,26-29,45-48,53-63,69,113-115H,12-17,22-25,30-44,86-88H2,1-5H3,(H2,89,116)(H2,90,117)(H,97,118)(H,98,123)(H,99,133)(H,100,119)(H,101,132)(H,102,120)(H,103,121)(H,104,122)(H,105,125)(H,106,124)(H,107,130)(H,108,126)(H,109,128)(H,110,129)(H,111,127)(H,112,131)(H,134,135)(H4,91,92,95)(H4,93,94,96)/t46-,47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-/m0/s1
  InChIKey: BDVDLXKNELSDGP-RLSGEJHXSA-N
• Cross-matching ID:
  PubChem CID: 91934920
  TTD ID: D0O3SJ

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.