General Information of the Compound
Compound ID
CP0480028
Compound Name
11-[11-[11-[4-[3-[(2R)-3-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-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoylamino]undecanoylamino]undecanoylamino]undecanamide
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Formula
C105H178N28O22S
Molecular Weight
2216.82
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](CCCNC(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](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
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InChI
InChI=1S/C105H178N28O22S/c1-69(123-88(141)66-122-102(154)91(71(3)135)132-100(152)79(62-73-43-26-23-27-44-73)125-89(142)65-120-87(140)64-121-95(147)74(108)61-72-41-24-22-25-42-72)93(145)126-77(47-38-58-118-104(111)112)96(148)128-75(45-31-33-53-106)98(150)130-80(67-134)101(153)124-70(2)94(146)127-78(48-39-59-119-105(113)114)97(149)129-76(46-32-34-54-107)99(151)131-81(92(110)144)68-156-82-63-90(143)133(103(82)155)60-40-52-86(139)117-57-37-21-15-9-6-12-18-30-51-85(138)116-56-36-20-14-8-5-11-17-29-50-84(137)115-55-35-19-13-7-4-10-16-28-49-83(109)136/h22-27,41-44,69-71,74-82,91,134-135H,4-21,28-40,45-68,106-108H2,1-3H3,(H2,109,136)(H2,110,144)(H,115,137)(H,116,138)(H,117,139)(H,120,140)(H,121,147)(H,122,154)(H,123,141)(H,124,153)(H,125,142)(H,126,145)(H,127,146)(H,128,148)(H,129,149)(H,130,150)(H,131,151)(H,132,152)(H4,111,112,118)(H4,113,114,119)/t69-,70-,71+,74-,75-,76-,77-,78-,79-,80-,81-,82?,91-/m0/s1
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InChIKey
YBQCBGKSEURQPY-PIOLXUNYSA-N
Physicochemical Property
logP
-2.31406
Rotatable Bonds
89
Heavy Atom Count
156
Polar Areas
831.48
Hydrogen Bond Donor Count
29
Hydrogen Bond Acceptor Count
28
Complexity
156

"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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ChEMBL ID
CHEMBL4796153
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: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 6.457 nM
   TI
   LI
   LO
   TS
2
EC50 = 58.88 nM
   TI
   LI
   LO
   TS