General Information of the Compound
| Compound ID |
CP0578853
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| Compound Name |
(2-methylsulfanylphenyl)-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]methanone
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| Structure |
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| Formula |
C22H30BNO3S
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| Molecular Weight |
399.365
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| Canonical SMILES |
CSc1ccccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
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| InChI |
InChI=1S/C22H30BNO3S/c1-21(2)14-12-17(21)22(3)18(13-14)26-23(27-22)19-10-7-11-24(19)20(25)15-8-5-6-9-16(15)28-4/h5-6,8-9,14,17-19H,7,10-13H2,1-4H3/t14-,17-,18+,19-,22-/m0/s1
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| InChIKey |
PNOOCQHRLPMAPV-FQDUKEJRSA-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