General Information of the Compound
| Compound ID |
CP0513293
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| Compound Name |
3-fluoro-4-methyl-N-[(3R)-1-[4-(2-naphthalen-1-ylethylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]benzenesulfonamide
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| Structure |
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| Formula |
C32H37FN8O3S
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| Molecular Weight |
632.766
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| Canonical SMILES |
Cc1ccc(cc1F)S(=O)(=O)N[C@@H]1CCN(C1)c1nc(NCCc2cccc3ccccc23)nc(N[C@H]2CCCCNC2=O)n1
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| InChI |
InChI=1S/C32H37FN8O3S/c1-21-12-13-25(19-27(21)33)45(43,44)40-24-15-18-41(20-24)32-38-30(37-31(39-32)36-28-11-4-5-16-34-29(28)42)35-17-14-23-9-6-8-22-7-2-3-10-26(22)23/h2-3,6-10,12-13,19,24,28,40H,4-5,11,14-18,20H2,1H3,(H,34,42)(H2,35,36,37,38,39)/t24-,28+/m1/s1
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| InChIKey |
NMCKQHPCFWENLV-YWEHKCAJSA-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