Details of the Drug

General Information of Drug (ID: DM5FRXN)

• Drug Name: FGGFTGARKSARKYANQ

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1859.1
  Logarithm of the Partition Coefficient (xlogp); -11.1
  Rotatable Bond Count (rotbonds); 62
  Hydrogen Bond Donor Count (hbonddonor); 29
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C82H127N27O23
  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]-3-(4-hydroxyphenyl)propanoyl]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](CC1=CC=C(C=C1)O)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](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O
  InChI: InChI=1S/C82H127N27O23/c1-43(97-64(116)41-96-79(130)66(46(4)111)109-77(128)57(36-48-19-9-6-10-20-48)100-65(117)40-94-63(115)39-95-70(121)51(85)35-47-17-7-5-8-18-47)67(118)101-54(23-15-33-92-81(88)89)71(122)104-53(22-12-14-32-84)74(125)108-60(42-110)78(129)99-44(2)68(119)102-55(24-16-34-93-82(90)91)72(123)103-52(21-11-13-31-83)73(124)107-58(37-49-25-27-50(112)28-26-49)75(126)98-45(3)69(120)106-59(38-62(87)114)76(127)105-56(80(131)132)29-30-61(86)113/h5-10,17-20,25-28,43-46,51-60,66,110-112H,11-16,21-24,29-42,83-85H2,1-4H3,(H2,86,113)(H2,87,114)(H,94,115)(H,95,121)(H,96,130)(H,97,116)(H,98,126)(H,99,129)(H,100,117)(H,101,118)(H,102,119)(H,103,123)(H,104,122)(H,105,127)(H,106,120)(H,107,124)(H,108,125)(H,109,128)(H,131,132)(H4,88,89,92)(H4,90,91,93)/t43-,44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
  InChIKey: NTZGMAAQXGNGFH-VDVVPONDSA-N
• Cross-matching ID:
  PubChem CID: 91934913
  TTD ID: D0HK7B

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.