General Information of the Compound
| Compound ID |
CP0537619
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| Compound Name |
4-(1H-indol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-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 |
C35H36N6O3
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| Molecular Weight |
588.712
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| Canonical SMILES |
COCCC1CCCCN1C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)C(Cc2c[nH]c3ccccc23)C1=O
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| InChI |
InChI=1S/C35H36N6O3/c1-44-20-18-26-13-9-10-19-39(26)32(42)23-40-30-16-7-8-17-31(30)41-33(24-11-3-2-4-12-24)37-38-34(41)28(35(40)43)21-25-22-36-29-15-6-5-14-27(25)29/h2-8,11-12,14-17,22,26,28,36H,9-10,13,18-21,23H2,1H3
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| InChIKey |
HBHITDXIYSZXSX-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