General Information of the Compound
Compound ID |
CP0943171
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Compound Name |
US8614213, 19.76
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Formula |
C21H25BrClF3N4O
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Molecular Weight |
521.809
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Canonical SMILES |
CCCc1[nH]nc(NC[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1Br
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InChI |
InChI=1S/C21H25BrClF3N4O/c1-2-3-17-18(22)19(30-29-17)27-11-12-4-7-14(8-5-12)28-20(31)15-10-13(21(24,25)26)6-9-16(15)23/h6,9-10,12,14H,2-5,7-8,11H2,1H3,(H,28,31)(H2,27,29,30)/t12-,14-
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InChIKey |
SPJNYHKJXYALFZ-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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