General Information of the Compound
| Compound ID |
CP0077704
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| Compound Name |
2-[[(2S,3R,5R,6S,8R,9R)-2-[(1S)-2-keto-1-methyl-2-(1H-pyrrol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid
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| Structure |
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| Formula |
C29H37N3O6
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| Molecular Weight |
523.63
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| Canonical SMILES |
CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(O)=O
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| InChI |
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
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| InChIKey |
HIYAVKIYRIFSCZ-CYEMHPAKSA-N
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| CAS |
52665-69-7
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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: PT06172, Mothers against decapentaplegic homolog 3
Protein ID: PT01065, Serine/threonine-protein kinase mTOR