General Information of the Compound
| Compound ID |
CP0860628
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| Compound Name |
(2S,5S,8S,13S,E)-13-((S)-2-(2-(2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)acetamido)acetamido)-3-phenylpropanamido)-N-((S)-1-((S)-2-((S)-1,6-diamino-1-oxohexan-2-ylcarbamoyl)pyrrolidin-1-yl)-5-guanidino-1-oxopentan-2-yl)-2,5-bis(3-guanidinopropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
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| Structure |
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| Formula |
C59H92N22O12
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| Molecular Weight |
1301.527
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C59H92N22O12/c60-25-7-6-14-38(48(62)85)75-55(92)45-20-11-29-81(45)56(93)43(19-10-28-71-59(67)68)80-53(90)40-16-5-4-15-39(50(87)77-42(18-9-27-70-58(65)66)52(89)78-41(51(88)76-40)17-8-26-69-57(63)64)79-54(91)44(31-34-12-2-1-3-13-34)74-47(84)33-72-46(83)32-73-49(86)37(61)30-35-21-23-36(82)24-22-35/h1-5,12-13,21-24,37-45,82H,6-11,14-20,25-33,60-61H2,(H2,62,85)(H,72,83)(H,73,86)(H,74,84)(H,75,92)(H,76,88)(H,77,87)(H,78,89)(H,79,91)(H,80,90)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/b5-4+/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
ONFRURLSNRTCHZ-BIZYMCCQSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor