General Information of the Compound
| Compound ID |
CP0511994
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| Compound Name |
CHEMBL4784104
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| Formula |
C48H69N9O9S2
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| Molecular Weight |
980.268
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| Canonical SMILES |
CC1(C)CN2C(CS\C(N)=N/[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8O[C@@H]4[C@]5(CCN6CC4CC4)c78)CC3)=CSC2=N1
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| InChI |
InChI=1S/C48H69N9O9S2/c1-46(2)28-57-33(27-68-45(57)55-46)26-67-44(49)53-32-10-7-29(8-11-32)20-52-39(61)24-64-22-37(59)50-16-3-4-17-51-38(60)23-65-25-40(62)54-34-13-14-48(63)36-19-31-9-12-35(58)42-41(31)47(48,43(34)66-42)15-18-56(36)21-30-5-6-30/h9,12,27,29-30,32,34,36,43,58,63H,3-8,10-11,13-26,28H2,1-2H3,(H2,49,53)(H,50,59)(H,51,60)(H,52,61)(H,54,62)/t29-,32-,34-,36-,43+,47+,48-/m1/s1
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| InChIKey |
MJZIMFHRLDKHOO-RKTVTGNMSA-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: PT02059, C-X-C chemokine receptor type 4
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor
Protein ID: PT00005, Reverse transcriptase/RNaseH