General Information of the Compound
| Compound ID |
CP0446895
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| Compound Name |
4-[(6,7,10-trimethylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylic acid ethyl ester
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| Structure |
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| Formula |
C25H29N3O3S
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| Molecular Weight |
451.592
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| Canonical SMILES |
CCOC(=O)N1CCC(CC1)NC(=O)c1ccc2Sc3c(C)ccc(C)c3C(C)=Nc2c1
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| InChI |
InChI=1S/C25H29N3O3S/c1-5-31-25(30)28-12-10-19(11-13-28)27-24(29)18-8-9-21-20(14-18)26-17(4)22-15(2)6-7-16(3)23(22)32-21/h6-9,14,19H,5,10-13H2,1-4H3,(H,27,29)
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| InChIKey |
RNFZELMOPCBCPY-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
Protein ID: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8