General Information of the Compound
| Compound ID |
CP0350244
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| Compound Name |
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6,9-bis[3-(diaminomethylideneamino)propyl]-2-methyl-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
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| Structure |
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| Formula |
C66H99N23O13
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| Molecular Weight |
1422.666
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| Canonical SMILES |
CC1NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C66H99N23O13/c1-38-54(62(101)86-46(21-12-30-77-66(73)74)63(102)89-31-13-22-50(89)61(100)83-43(55(68)94)18-8-9-27-67)88-58(97)45(20-11-29-76-65(71)72)84-57(96)44(19-10-28-75-64(69)70)85-60(99)49(34-51(91)81-38)87-59(98)48(33-39-14-4-2-5-15-39)82-53(93)37-79-52(92)36-80-56(95)47(32-40-23-25-42(90)26-24-40)78-35-41-16-6-3-7-17-41/h2-7,14-17,23-26,38,43-50,54,78,90H,8-13,18-22,27-37,67H2,1H3,(H2,68,94)(H,79,92)(H,80,95)(H,81,91)(H,82,93)(H,83,100)(H,84,96)(H,85,99)(H,86,101)(H,87,98)(H,88,97)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t38?,43-,44-,45-,46-,47-,48-,49+,50-,54?/m0/s1
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| InChIKey |
NPCXBKMCSQEOHX-MMEIRKFDSA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor