Details of the Drug

General Information of Drug (ID: DMSMK70)

• Drug Name: FGGFTGARKSARKLARK
• Synonyms: CHEMBL499157; FGGFTGARKSARKLARK

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1704
  Logarithm of the Partition Coefficient (xlogp); -11.1
  Rotatable Bond Count (rotbonds); 61
  Hydrogen Bond Donor Count (hbonddonor); 28
  Hydrogen Bond Acceptor Count (hbondacc); 26
• Chemical Identifiers:
  Formula: C73H130N28O19
  IUPAC Name: (2S)-6-amino-2-[[(2S)-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-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]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]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic 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](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N)O
  InChI: InChI=1S/C73H130N28O19/c1-39(2)33-52(67(116)91-41(4)59(108)95-50(26-18-32-86-73(82)83)64(113)98-51(70(119)120)23-12-15-29-76)99-65(114)46(21-10-13-27-74)96-63(112)49(25-17-31-85-72(80)81)94-60(109)42(5)92-68(117)53(38-102)100-66(115)47(22-11-14-28-75)97-62(111)48(24-16-30-84-71(78)79)93-58(107)40(3)90-55(105)37-89-69(118)57(43(6)103)101-56(106)36-87-54(104)35-88-61(110)45(77)34-44-19-8-7-9-20-44/h7-9,19-20,39-43,45-53,57,102-103H,10-18,21-38,74-77H2,1-6H3,(H,87,104)(H,88,110)(H,89,118)(H,90,105)(H,91,116)(H,92,117)(H,93,107)(H,94,109)(H,95,108)(H,96,112)(H,97,111)(H,98,113)(H,99,114)(H,100,115)(H,101,106)(H,119,120)(H4,78,79,84)(H4,80,81,85)(H4,82,83,86)/t40-,41-,42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
  InChIKey: UNHQLKTVYYARAV-VKORATPISA-N
• Cross-matching ID:
  PubChem CID: 44588828
  TTD ID: D0V6HE

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.