General Information of the Compound
| Compound ID |
CP0172119
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| Compound Name |
2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-1lambda*6*-thia-2-aza-anthracene-3-carboxylic acid {(S)-1-benzyl-2-oxo-2-[2-(5-pyridin-2-yl-thiophene-2-sulfonylamino)-ethylcarbamoyl]-ethyl}-amide
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| Structure |
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| Formula |
C34H35N5O9S3
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| Molecular Weight |
753.881
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| Canonical SMILES |
CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(s1)-c1ccccn1
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| InChI |
InChI=1S/C34H35N5O9S3/c1-2-39-26(19-23-20-27-28(48-17-16-47-27)21-30(23)51(39,45)46)33(41)38-25(18-22-8-4-3-5-9-22)32(40)34(42)36-14-15-37-50(43,44)31-12-11-29(49-31)24-10-6-7-13-35-24/h3-13,20-21,25-26,37H,2,14-19H2,1H3,(H,36,42)(H,38,41)/t25-,26?/m0/s1
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| InChIKey |
PMYZWRMMIATWCB-PMCHYTPCSA-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