General Information of the Compound
| Compound ID |
CP0375868
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| Compound Name |
MLS003107612
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| Structure |
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| Formula |
C33H47N5O8S
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| Molecular Weight |
673.833
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| Canonical SMILES |
CCCCCCNC(=O)O[C@H]1Cn2n([C@H](CN(CC#C)S(=O)(=O)c3ccc(C)cc3)[C@H]1OC(=O)NCCCCCC)c(=O)ccc2=O
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| InChI |
InChI=1S/C33H47N5O8S/c1-5-8-10-12-20-34-32(41)45-28-24-37-29(39)18-19-30(40)38(37)27(31(28)46-33(42)35-21-13-11-9-6-2)23-36(22-7-3)47(43,44)26-16-14-25(4)15-17-26/h3,14-19,27-28,31H,5-6,8-13,20-24H2,1-2,4H3,(H,34,41)(H,35,42)/t27-,28+,31-/m1/s1
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| InChIKey |
RKYRTIPYMUVMSM-CKIYMEHHSA-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: PT06101, Latent membrane protein 1
Protein ID: PT06124, Paired box protein Pax-8