General Information of the Compound
Compound ID
CP0512528
Compound Name
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]undecanamide
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Formula
C94H157N27O21S
Molecular Weight
2033.525
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(N)=O)C1=O)C(N)=O
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InChI
InChI=1S/C94H157N27O21S/c1-59(111-77(128)56-110-91(141)80(61(3)123)120-89(139)69(52-63-35-20-17-21-36-63)113-78(129)55-108-76(127)54-109-84(134)64(97)51-62-33-18-16-19-34-62)82(132)114-67(39-30-48-106-93(100)101)85(135)116-65(37-24-26-44-95)87(137)118-70(57-122)90(140)112-60(2)83(133)115-68(40-31-49-107-94(102)103)86(136)117-66(38-25-27-45-96)88(138)119-71(81(99)131)58-143-72-53-79(130)121(92(72)142)50-32-43-75(126)105-47-29-15-11-7-5-9-13-23-42-74(125)104-46-28-14-10-6-4-8-12-22-41-73(98)124/h16-21,33-36,59-61,64-72,80,122-123H,4-15,22-32,37-58,95-97H2,1-3H3,(H2,98,124)(H2,99,131)(H,104,125)(H,105,126)(H,108,127)(H,109,134)(H,110,141)(H,111,128)(H,112,140)(H,113,129)(H,114,132)(H,115,133)(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H4,100,101,106)(H4,102,103,107)/t59-,60-,61+,64-,65-,66-,67-,68-,69-,70-,71-,72?,80-/m0/s1
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InChIKey
WYQGOVJZTKVTRH-FFDSMLOTSA-N
Physicochemical Property
logP
-4.94116
Rotatable Bonds
78
Heavy Atom Count
143
Polar Areas
802.38
Hydrogen Bond Donor Count
28
Hydrogen Bond Acceptor Count
27
Complexity
143

"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
CHEMBL4743479
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 = 5.129 nM
   TI
   LI
   LO
   TS
2
EC50 = 46.77 nM
   TI
   LI
   LO
   TS