General Information of the Compound
Compound ID
CP0469120
Compound Name
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[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]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
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Formula
C114H175N37O43S
Molecular Weight
2783.937
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)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(N)=O)C1=O)C(N)=O
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InChI
InChI=1S/C114H175N37O43S/c1-51(92(174)143-69(40-83(161)162)104(186)132-55(5)95(177)145-71(42-85(165)166)106(188)134-57(7)97(179)147-73(44-87(169)170)108(190)135-58(8)98(180)146-72(43-86(167)168)107(189)133-56(6)96(178)144-70(41-84(163)164)105(187)131-54(4)94(176)142-67(89(118)171)39-82(159)160)129-77(154)31-22-36-151-81(158)45-76(112(151)194)195-50-75(90(119)172)149-103(185)64(28-17-19-33-116)141-101(183)66(30-21-35-125-114(122)123)139-93(175)53(3)136-110(192)74(49-152)148-102(184)63(27-16-18-32-115)140-100(182)65(29-20-34-124-113(120)121)138-91(173)52(2)130-79(156)48-128-111(193)88(59(9)153)150-109(191)68(38-61-25-14-11-15-26-61)137-80(157)47-126-78(155)46-127-99(181)62(117)37-60-23-12-10-13-24-60/h10-15,23-26,51-59,62-76,88,152-153H,16-22,27-50,115-117H2,1-9H3,(H2,118,171)(H2,119,172)(H,126,155)(H,127,181)(H,128,193)(H,129,154)(H,130,156)(H,131,187)(H,132,186)(H,133,189)(H,134,188)(H,135,190)(H,136,192)(H,137,157)(H,138,173)(H,139,175)(H,140,182)(H,141,183)(H,142,176)(H,143,174)(H,144,178)(H,145,177)(H,146,180)(H,147,179)(H,148,184)(H,149,185)(H,150,191)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,120,121,124)(H4,122,123,125)/t51-,52-,53-,54-,55-,56-,57-,58-,59+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76?,88-/m0/s1
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InChIKey
FGYPRCYBPBYMQU-NHHISXMTSA-N
Physicochemical Property
logP
-19.41016
Rotatable Bonds
92
Heavy Atom Count
195
Polar Areas
1317.18
Hydrogen Bond Donor Count
44
Hydrogen Bond Acceptor Count
43
Complexity
195

"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
CHEMBL4746696
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 = 23.99 nM
   TI
   LI
   LO
   TS
2
EC50 = 93.33 nM
   TI
   LI
   LO
   TS