General Information of the Compound
| Compound ID |
CP0153399
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| Compound Name |
[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S)-2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
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| Structure |
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| Formula |
C37H45ClF3N5O9S
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| Molecular Weight |
828.307
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| Canonical SMILES |
COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)C2CCCCC2)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
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| InChI |
InChI=1S/C37H45ClF3N5O9S/c1-19(37(39,40)41)54-35(50)43-30(21-6-4-3-5-7-21)33(48)46-18-23(55-32-26-14-22(38)10-13-25(26)29(53-2)17-42-32)15-28(46)31(47)44-36(16-27(36)20-8-9-20)34(49)45-56(51,52)24-11-12-24/h10,13-14,17,19-21,23-24,27-28,30H,3-9,11-12,15-16,18H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/t19-,23-,27+,28+,30+,36-/m1/s1
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| InChIKey |
WMIBFNQEWGQYLI-YNWIYCBDSA-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