General Information of the Compound
Compound ID
CP0469114
Compound Name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-amino-3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-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]hexanamide
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Formula
C90H148N28O28S
Molecular Weight
2102.409
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)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(N)=O)C1=O)C(N)=O
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InChI
InChI=1S/C90H148N28O28S/c1-54(108-71(124)48-107-87(139)76(56(3)120)117-85(137)64(44-58-19-8-5-9-20-58)110-72(125)47-105-70(123)46-106-80(132)59(93)43-57-17-6-4-7-18-57)78(130)111-62(23-14-28-103-89(96)97)81(133)113-60(21-10-12-26-91)83(135)115-65(49-119)86(138)109-55(2)79(131)112-63(24-15-29-104-90(98)99)82(134)114-61(22-11-13-27-92)84(136)116-66(77(95)129)53-147-67-45-75(128)118(88(67)140)33-16-25-69(122)100-30-34-141-38-41-145-51-74(127)102-32-36-143-39-42-146-52-73(126)101-31-35-142-37-40-144-50-68(94)121/h4-9,17-20,54-56,59-67,76,119-120H,10-16,21-53,91-93H2,1-3H3,(H2,94,121)(H2,95,129)(H,100,122)(H,101,126)(H,102,127)(H,105,123)(H,106,132)(H,107,139)(H,108,124)(H,109,138)(H,110,125)(H,111,130)(H,112,131)(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H4,96,97,103)(H4,98,99,104)/t54-,55-,56+,59-,60-,61-,62-,63-,64-,65-,66-,67?,76-/m0/s1
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InChIKey
UTGYBEFFZRTSDU-LKFCIMGDSA-N
Physicochemical Property
logP
-12.74716
Rotatable Bonds
80
Heavy Atom Count
147
Polar Areas
886.86
Hydrogen Bond Donor Count
29
Hydrogen Bond Acceptor Count
34
Complexity
147

"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
CHEMBL4748849
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 = 12.59 nM
   TI
   LI
   LO
   TS
2
EC50 = 15.14 nM
   TI
   LI
   LO
   TS