General Information of the Compound
| Compound ID |
CP0391391
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| Compound Name |
(2E)-1-[6-[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]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
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| Structure |
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| Formula |
C62H72N8O10S2
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| Molecular Weight |
1153.438
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| Canonical SMILES |
CN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=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/C62H72N8O10S2/c1-59(2)44-33-40(81(74,75)76)20-23-47(44)68(5)50(59)13-8-6-9-14-51-60(3,4)45-34-41(82(77,78)79)21-24-48(45)70(51)29-11-7-10-15-53(72)64-27-12-28-65-58(63)66-39-19-22-46-42(32-39)43-35-62(73)52-31-38-18-25-49(71)56-54(38)61(62,57(80-56)55(43)67-46)26-30-69(52)36-37-16-17-37/h6,8-9,13-14,18-25,32-34,37,52,57,67,73H,7,10-12,15-17,26-31,35-36H2,1-5H3,(H6-,63,64,65,66,71,72,74,75,76,77,78,79)/t52-,57+,61+,62-/m1/s1
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| InChIKey |
KMHDVSRYNVXPOH-KMTFMGQQSA-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