General Information of the Compound
| Compound ID |
CP0887506
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| Compound Name |
SID51085113
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| Structure |
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| Formula |
C27H34F3N3O3S
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| Molecular Weight |
537.648
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| Canonical SMILES |
CCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C25H33N3OS.C2HF3O2/c1-4-5-14-26-25-24(27-23-16-18(2)13-15-28(23)25)19-11-12-21(29-3)22(17-19)30-20-9-7-6-8-10-20;3-2(4,5)1(6)7/h11-13,15-17,20,26H,4-10,14H2,1-3H3;(H,6,7)
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| InChIKey |
APUSVHDPXSJRQJ-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3