General Information of the Compound
| Compound ID |
CP0778289
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| Compound Name |
(S)-1-(4-(5-(3-nitrobenzylamino)-7-(trifluoromethyl)quinolin-3-yl)piperazin-1-yl)-3-(pyrrolidin-2-yl)prop-2-en-1-one
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| Structure |
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| Formula |
C28H29F3N6O3
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| Molecular Weight |
554.573
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| Canonical SMILES |
O=C(/C=C/[C@@H]1CCCN1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
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| InChI |
InChI=1S/C28H29F3N6O3/c29-28(30,31)20-14-25(33-17-19-3-1-5-22(13-19)37(39)40)24-16-23(18-34-26(24)15-20)35-9-11-36(12-10-35)27(38)7-6-21-4-2-8-32-21/h1,3,5-7,13-16,18,21,32-33H,2,4,8-12,17H2/b7-6+/t21-/m0/s1
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| InChIKey |
VLELXNRHHWXFHT-BXKJMJEDSA-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