General Information of the Compound
| Compound ID |
CP0870803
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| Compound Name |
US8614213, 19.57
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| Formula |
C21H21ClF3N5O
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| Molecular Weight |
451.88
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| Canonical SMILES |
O=C(N[C@H]1CC[C@H](CNc2n[nH]c3ncccc23)CC1)c1cc(C(F)(F)F)ccc1Cl
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| InChI |
InChI=1S/C21H21ClF3N5O/c22-17-8-5-13(21(23,24)25)10-16(17)20(31)28-14-6-3-12(4-7-14)11-27-19-15-2-1-9-26-18(15)29-30-19/h1-2,5,8-10,12,14H,3-4,6-7,11H2,(H,28,31)(H2,26,27,29,30)/t12-,14-
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| InChIKey |
ODEWBGOFGRROOT-MQMHXKEQSA-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