General Information of the Compound
| Compound ID |
CP0518754
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| Compound Name |
CHEMBL1209101
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| Formula |
C22H22N4OS
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| Molecular Weight |
390.512
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| Canonical SMILES |
O=C(Cc1ccccc1)N1C[C@H]2[C@H](CNc3nc(cs3)-c3ccccn3)[C@H]2C1
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| InChI |
InChI=1S/C22H22N4OS/c27-21(10-15-6-2-1-3-7-15)26-12-17-16(18(17)13-26)11-24-22-25-20(14-28-22)19-8-4-5-9-23-19/h1-9,14,16-18H,10-13H2,(H,24,25)/t16-,17-,18+
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| InChIKey |
TXQKAMUBLHSETK-NNZMDNLPSA-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