General Information of the Compound
| Compound ID |
CP0466807
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| Compound Name |
(5R,8R,11S)-8-(propan-2-yl)-11-[(pyrimidin-2-ylamino)methyl]-5-{[3-(trifluoromethyl)phenyl]methyl}-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,4,7,10,13-benzoxatetrazacyclooctadecine-6,9,12-trione
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| Structure |
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| Formula |
C33H40F3N7O4
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| Molecular Weight |
655.722
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| Canonical SMILES |
CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(c2)C(F)(F)F)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O
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| InChI |
InChI=1S/C33H40F3N7O4/c1-21(2)28-31(46)42-26(20-41-32-39-14-7-15-40-32)29(44)38-13-6-10-23-9-3-4-12-27(23)47-17-16-37-25(30(45)43-28)19-22-8-5-11-24(18-22)33(34,35)36/h3-5,7-9,11-12,14-15,18,21,25-26,28,37H,6,10,13,16-17,19-20H2,1-2H3,(H,38,44)(H,42,46)(H,43,45)(H,39,40,41)/t25-,26+,28-/m1/s1
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| InChIKey |
XMNRRUOHRJXJDV-FULLSBAXSA-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