General Information of the Compound
Compound ID
CP0485222
Compound Name
(2S)-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-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-hydroxy-5-iminopentanoic acid
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Synonyms
FGGFTGARKSARKWRNQ
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Structure
Formula
C87H135N31O22
Molecular Weight
1967.232
Canonical SMILES
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
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InChI
InChI=1S/C87H135N31O22/c1-46(106-68(124)44-105-83(138)70(48(3)120)118-81(136)61(38-50-21-8-5-9-22-50)108-69(125)43-103-67(123)42-104-73(128)53(90)37-49-19-6-4-7-20-49)71(126)109-57(27-16-34-99-85(93)94)74(129)112-56(26-13-15-33-89)78(133)117-64(45-119)82(137)107-47(2)72(127)110-58(28-17-35-100-86(95)96)75(130)111-55(25-12-14-32-88)76(131)115-62(39-51-41-102-54-24-11-10-23-52(51)54)79(134)113-59(29-18-36-101-87(97)98)77(132)116-63(40-66(92)122)80(135)114-60(84(139)140)30-31-65(91)121/h4-11,19-24,41,46-48,53,55-64,70,102,119-120H,12-18,25-40,42-45,88-90H2,1-3H3,(H2,91,121)(H2,92,122)(H,103,123)(H,104,128)(H,105,138)(H,106,124)(H,107,137)(H,108,125)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,134)(H,114,135)(H,115,131)(H,116,132)(H,117,133)(H,118,136)(H,139,140)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t46-,47-,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-/m0/s1
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InChIKey
KUDFNAMEWORXOZ-UWALROLSSA-N
Physicochemical Property
logP
-11.7687
Rotatable Bonds
66
Heavy Atom Count
140
Polar Areas
916.59
Hydrogen Bond Donor Count
31
Hydrogen Bond Acceptor Count
27
Complexity
140

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 91934379
ChEMBL ID
CHEMBL556388
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01163, Nociceptin receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  2
1
EC50 = 1.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( FGGFTGARKSARKWRNQ )
Drug Name FGGFTGARKSARKWRNQ
Target(s)
Nociceptin receptor (OPRL1)
 Target Info 
Inhibitor