General Information of the Compound
| Compound ID |
CP0528304
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| Compound Name |
CHEMBL4761986
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| Formula |
C66H94F2N10O10
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| Molecular Weight |
1225.534
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| Canonical SMILES |
CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)cc1
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| InChI |
InChI=1S/C66H94F2N10O10/c1-41(2)62-75-74-42(3)78(62)50-34-48-18-19-49(35-50)77(48)31-24-51(73-63(84)45-21-25-64(67,68)26-22-45)44-13-16-47(17-14-44)71-57(82)39-86-37-55(80)69-29-9-7-5-4-6-8-10-30-70-56(81)38-87-40-58(83)72-52-23-27-66(85)54-33-46-15-20-53(79)60-59(46)65(66,61(52)88-60)28-32-76(54)36-43-11-12-43/h13-17,20,41,43,45,48-52,54,61,79,85H,4-12,18-19,21-40H2,1-3H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H,73,84)/t48-,49+,50+,51-,52+,54+,61-,65-,66+/m0/s1
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| InChIKey |
LRWWYYRQZRJLHU-KMUKYJBTSA-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT01515, Mu-type opioid receptor