Details of the Drug

General Information of Drug (ID: DMHG2TB)

• Drug Name: FGGFTGARKSARKKANQ

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1824.1
  Logarithm of the Partition Coefficient (xlogp); -12.5
  Rotatable Bond Count (rotbonds); 64
  Hydrogen Bond Donor Count (hbonddonor); 29
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C79H130N28O22
  IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-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]hexanoyl]amino]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](CCCCN)C(=O)N[C@@H](C)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/C79H130N28O22/c1-42(95-61(113)40-94-76(127)63(45(4)109)107-74(125)55(36-47-21-9-6-10-22-47)98-62(114)39-92-60(112)38-93-67(118)48(83)35-46-19-7-5-8-20-46)64(115)99-52(26-17-33-90-78(86)87)70(121)103-51(25-13-16-32-82)72(123)106-57(41-108)75(126)97-43(2)65(116)100-53(27-18-34-91-79(88)89)71(122)102-50(24-12-15-31-81)69(120)101-49(23-11-14-30-80)68(119)96-44(3)66(117)105-56(37-59(85)111)73(124)104-54(77(128)129)28-29-58(84)110/h5-10,19-22,42-45,48-57,63,108-109H,11-18,23-41,80-83H2,1-4H3,(H2,84,110)(H2,85,111)(H,92,112)(H,93,118)(H,94,127)(H,95,113)(H,96,119)(H,97,126)(H,98,114)(H,99,115)(H,100,116)(H,101,120)(H,102,122)(H,103,121)(H,104,124)(H,105,117)(H,106,123)(H,107,125)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
  InChIKey: OYXJMSJHGINGKM-SMFNREODSA-N
• Cross-matching ID:
  PubChem CID: 91934909
  TTD ID: D0Z3HM

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.