General Information of the Compound
| Compound ID |
CP0418728
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| Compound Name |
CHEMBL3326230
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| Formula |
C30H36N2O7S
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| Molecular Weight |
568.692
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| Canonical SMILES |
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)[C@]1(CC[C@@]2(CC1)SCCc1c2[nH]c2ccccc12)c1ccccc1
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| InChI |
InChI=1S/C24H28N2S.C6H8O7/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,25H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,24-;
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| InChIKey |
VAWYGWACYGBCJF-FBGQUBCLSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor