General Information of the Compound
| Compound ID |
CP0500917
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| Compound Name |
US9333195, 109
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| Structure |
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| Formula |
C28H28NO3S+
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| Molecular Weight |
458.603
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| Canonical SMILES |
CCC1(c2ccsc12)[N+]12CCC(CC1)[C@H](C2)OC(=O)C1(O)c2ccccc2-c2ccccc12
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| InChI |
InChI=1S/C28H28NO3S/c1-2-27(23-13-16-33-25(23)27)29-14-11-18(12-15-29)24(17-29)32-26(30)28(31)21-9-5-3-7-19(21)20-8-4-6-10-22(20)28/h3-10,13,16,18,24,31H,2,11-12,14-15,17H2,1H3/q+1/t18?,24-,27?,29?/m0/s1
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| InChIKey |
ZPQPPRUNTBNTLT-LIRNHQAVSA-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