General Information of the Compound
| Compound ID |
CP0448079
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| Compound Name |
Biphenyl-2-carboxylic acid (4-{8-[2-(4-methyl-piperazin-1-yl)-ethyl]-5,6,7,8-tetrahydro-1-thia-4,8-diaza-azulene-4-carbonyl}-phenyl)-amide
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| Structure |
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| Formula |
C34H37N5O2S
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| Molecular Weight |
579.77
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| Canonical SMILES |
CN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc23)CC1
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| InChI |
InChI=1S/C34H37N5O2S/c1-36-19-21-37(22-20-36)23-24-38-17-7-18-39(31-16-25-42-34(31)38)33(41)27-12-14-28(15-13-27)35-32(40)30-11-6-5-10-29(30)26-8-3-2-4-9-26/h2-6,8-16,25H,7,17-24H2,1H3,(H,35,40)
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| InChIKey |
IAGMQISKNISZPR-UHFFFAOYSA-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