General Information of the Compound
| Compound ID |
CP0411087
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| Compound Name |
(4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
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| Structure |
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| Formula |
C70H105N21O12
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| Molecular Weight |
1432.745
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1C\C=C\COc2ccc(C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)cc2)C(=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/C70H105N21O12/c1-4-42(2)57(66(101)87-52(27-17-36-81-70(77)78)67(102)91-37-18-28-56(91)65(100)83-48(58(72)93)23-11-13-33-71)90-61(96)51(26-16-35-80-69(75)76)85-59(94)49-24-12-14-38-103-47-31-29-46(30-32-47)41-55(63(98)86-50(60(95)84-49)25-15-34-79-68(73)74)89-64(99)54(40-45-21-9-6-10-22-45)88-62(97)53(82-43(3)92)39-44-19-7-5-8-20-44/h5-10,12,14,19-22,29-32,42,48-57H,4,11,13,15-18,23-28,33-41,71H2,1-3H3,(H2,72,93)(H,82,92)(H,83,100)(H,84,95)(H,85,94)(H,86,98)(H,87,101)(H,88,97)(H,89,99)(H,90,96)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/b14-12+/t42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
AHFMFKCHYKSEKN-ROBPMZDNSA-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