General Information of the Compound
| Compound ID |
CP0444320
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| Compound Name |
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
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| Structure |
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| Formula |
C37H32N6O2
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| Molecular Weight |
592.703
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| Canonical SMILES |
O=C(CN1c2ccccc2-n2c(nnc2-c2ccccc2)C(Cc2c[nH]c3ccccc23)C1=O)N1CCCC1c1ccccc1
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| InChI |
InChI=1S/C37H32N6O2/c44-34(41-21-11-20-31(41)25-12-3-1-4-13-25)24-42-32-18-9-10-19-33(32)43-35(26-14-5-2-6-15-26)39-40-36(43)29(37(42)45)22-27-23-38-30-17-8-7-16-28(27)30/h1-10,12-19,23,29,31,38H,11,20-22,24H2
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| InChIKey |
VKQTUFNCTCCIAR-UHFFFAOYSA-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