General Information of the Compound
| Compound ID |
CP0739619
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| Compound Name |
trans-N-(1-(3-amino-3-oxopropyl)-5-(N-methylbenzamido)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(1-(pyridin-4-yl)prop-1-en-2-yl)thiophene-2-carboxamide
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| Structure |
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| Formula |
C31H28N6O3S
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| Molecular Weight |
564.671
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| Canonical SMILES |
C/C(=C\c1ccncc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
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| InChI |
InChI=1S/C31H28N6O3S/c1-20(18-21-12-15-33-16-13-21)26-10-11-27(41-26)29(39)35-31-34-24-19-23(8-9-25(24)37(31)17-14-28(32)38)36(2)30(40)22-6-4-3-5-7-22/h3-13,15-16,18-19H,14,17H2,1-2H3,(H2,32,38)(H,34,35,39)/b20-18+
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| InChIKey |
VQYXTTQACQASPG-CZIZESTLSA-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