General Information of the Compound
| Compound ID |
CP0396991
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| Compound Name |
(2E)-1-[6-[[2-[[2-[[2-[[2-[3-[[amino-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]amino]methylidene]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
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| Structure |
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| Formula |
C68H82N12O14S2
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| Molecular Weight |
1355.608
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| Canonical SMILES |
CN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5[C@@H]6Oc7c8c(C[C@H]9N(CC%10CC%10)CC[C@@]68[C@@]9(O)Cc5c4c3)ccc7O)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
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| InChI |
InChI=1S/C68H82N12O14S2/c1-65(2)46-31-42(95(88,89)90)18-21-49(46)78(5)52(65)11-9-12-53-66(3,4)47-32-43(96(91,92)93)19-22-50(47)80(53)27-8-6-7-13-55(82)72-35-57(84)74-37-59(86)75-36-58(85)73-34-56(83)70-25-10-26-71-64(69)76-41-17-20-48-44(30-41)45-33-68(87)54-29-40-16-23-51(81)62-60(40)67(68,63(94-62)61(45)77-48)24-28-79(54)38-39-14-15-39/h9,11-12,16-23,30-32,39,54,63,77,87H,6-8,10,13-15,24-29,33-38H2,1-5H3,(H10-,69,70,71,72,73,74,75,76,81,82,83,84,85,86,88,89,90,91,92,93)/t54-,63+,67+,68-/m1/s1
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| InChIKey |
TUBZHZMUIIIANW-OOIQUDFMSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor