General Information of the Compound
| Compound ID |
CP0960445
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| Compound Name |
N-[3-(3-(4-((E/Z)-1-(4-Hydroxyphenyl)-2-phenylbut-1-enyl)phenyl)acrylamido)propyl]-4-[4-(4-(4-oxo-2-thioxodihydroquinazolin-3-yl)butanoyl)piperazin-1-yl]benzamide
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| Structure |
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| Formula |
C51H52N6O5S
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| Molecular Weight |
861.081
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| Canonical SMILES |
CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)c2ccc(N3CCN(C(=O)CCCn4c(=S)[nH]c5ccccc5c4=O)CC3)cc2)cc1)c1ccccc1
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| InChI |
InChI=1S/C51H52N6O5S/c1-2-43(37-10-4-3-5-11-37)48(39-22-26-42(58)27-23-39)38-18-15-36(16-19-38)17-28-46(59)52-29-9-30-53-49(61)40-20-24-41(25-21-40)55-32-34-56(35-33-55)47(60)14-8-31-57-50(62)44-12-6-7-13-45(44)54-51(57)63/h3-7,10-13,15-28,58H,2,8-9,14,29-35H2,1H3,(H,52,59)(H,53,61)(H,54,63)/b28-17+,48-43?
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| InChIKey |
IHIUXEXQVDGAFD-XXEZFYNFSA-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