General Information of the Compound
Compound ID |
CP0445412
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Compound Name |
8-{2-[((3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylamino)-methyl]-thiazol-4-yl}-1,2,3,11-tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione
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Structure |
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Formula |
C27H26N4O7S
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Molecular Weight |
550.593
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Canonical SMILES |
OC[C@H]1OC(NCc2nc(cs2)-c2ccc3[nH]c4c5CCCc5c5C(=O)NC(=O)c5c4c3c2)[C@H](O)[C@@H](O)[C@@H]1O
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InChI |
InChI=1S/C27H26N4O7S/c32-8-16-22(33)23(34)24(35)27(38-16)28-7-17-29-15(9-39-17)10-4-5-14-13(6-10)18-20-19(25(36)31-26(20)37)11-2-1-3-12(11)21(18)30-14/h4-6,9,16,22-24,27-28,30,32-35H,1-3,7-8H2,(H,31,36,37)/t16-,22-,23+,24-,27?/m1/s1
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InChIKey |
IVLGPCILSBEGDK-BGBGKBECSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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