General Information of the Compound
| Compound ID |
CP0865617
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| Compound Name |
SID87336912
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| Structure |
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| Formula |
C36H39ClF3N5O4
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| Molecular Weight |
698.186
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| Canonical SMILES |
CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
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| InChI |
InChI=1S/C36H39ClF3N5O4/c1-2-35-28(34(49)44-14-12-43(13-15-44)32(47)22-6-7-22)17-23(18-30(46)41-20-21-4-3-5-24(16-21)36(38,39)40)33(48)45(35)11-10-26-27-19-25(37)8-9-29(27)42-31(26)35/h3-5,8-9,16,19,22-23,28,42H,2,6-7,10-15,17-18,20H2,1H3,(H,41,46)/t23-,28-,35+/m1/s1
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| InChIKey |
FNKXKLPDEASSRA-WPPVRRQJSA-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: PT06172, Mothers against decapentaplegic homolog 3