General Information of the Compound
Compound ID
CP0549295
Compound Name
(2R)-2-[[(2R)-2-[[2-[[(4R,7S,10S,13R)-13-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-10-benzyl-7-[(4-chlorophenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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Structure
Formula
C49H67ClN14O10S2
Molecular Weight
1111.75
Canonical SMILES
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
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InChI
InChI=1S/C49H67ClN14O10S2/c1-26-18-31(65)19-27(2)32(26)22-33(51)41(67)63-39-25-76-75-24-38(42(68)58-23-40(66)59-34(10-6-16-56-48(52)53)43(69)60-35(47(73)74)11-7-17-57-49(54)55)64-45(71)37(21-29-12-14-30(50)15-13-29)61-44(70)36(62-46(39)72)20-28-8-4-3-5-9-28/h3-5,8-9,12-15,18-19,33-39,65H,6-7,10-11,16-17,20-25,51H2,1-2H3,(H,58,68)(H,59,66)(H,60,69)(H,61,70)(H,62,72)(H,63,67)(H,64,71)(H,73,74)(H4,52,53,56)(H4,54,55,57)/t33-,34+,35+,36-,37-,38-,39-/m0/s1
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InChIKey
WRYFWSWPLXEAEH-PZHYQFSJSA-N
Physicochemical Property
logP
-0.95122
Rotatable Bonds
23
Heavy Atom Count
76
Polar Areas
411.05
Hydrogen Bond Donor Count
16
Hydrogen Bond Acceptor Count
14
Complexity
76

"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: 166633143
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 14.3 nM
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