General Information of the Compound
| Compound ID |
CP0860400
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| Compound Name |
SID85200285
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| Structure |
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| Formula |
C39H44FN3O5
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| Molecular Weight |
653.795
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| Canonical SMILES |
C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C39H44FN3O5/c1-3-10-29(23-37(45)42-33(25-44)21-27-12-6-5-7-13-27)38(46)43-34(22-31-24-41-36-15-9-8-14-35(31)36)26-48-39(47)30(11-4-2)20-28-16-18-32(40)19-17-28/h3-9,12-19,24,29-30,33-34,41,44H,1-2,10-11,20-23,25-26H2,(H,42,45)(H,43,46)/t29-,30-,33-,34-/m0/s1
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| InChIKey |
KZQNZIZSVKOIMQ-ANFUHZJESA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8