General Information of the Compound
| Compound ID |
CP0444193
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| Compound Name |
CHEMBL4750948
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| Formula |
C56H83N9O9S2
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| Molecular Weight |
1090.468
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| Canonical SMILES |
CC1(C)CN2C(CS\C(NC3CCCCC3)=N/[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCNC(=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/C56H83N9O9S2/c1-54(2)35-65-41(34-76-53(65)63-54)33-75-52(60-39-10-6-5-7-11-39)61-40-17-14-36(15-18-40)27-59-47(69)31-72-29-45(67)57-23-8-3-4-9-24-58-46(68)30-73-32-48(70)62-42-20-21-56(71)44-26-38-16-19-43(66)50-49(38)55(56,51(42)74-50)22-25-64(44)28-37-12-13-37/h16,19,34,36-37,39-40,42,44,51,66,71H,3-15,17-18,20-33,35H2,1-2H3,(H,57,67)(H,58,68)(H,59,69)(H,60,61)(H,62,70)/t36-,40-,42-,44-,51+,55+,56-/m1/s1
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| InChIKey |
DNKQKLGPPWSTRG-DZFPSEJVSA-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: PT02699, Mu-type opioid receptor