General Information of the Compound
| Compound ID |
CP0408734
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| Compound Name |
6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-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 |
C39H42N6O2
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| Molecular Weight |
626.805
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| Canonical SMILES |
O=C(CN1c2ccccc2-n2c(nnc2-c2ccccc2)C(Cc2c[nH]c3ccccc23)C1=O)N1CCCCC1CC1CCCCC1
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| InChI |
InChI=1S/C39H42N6O2/c46-36(43-22-12-11-17-30(43)23-27-13-3-1-4-14-27)26-44-34-20-9-10-21-35(34)45-37(28-15-5-2-6-16-28)41-42-38(45)32(39(44)47)24-29-25-40-33-19-8-7-18-31(29)33/h2,5-10,15-16,18-21,25,27,30,32,40H,1,3-4,11-14,17,22-24,26H2
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| InChIKey |
SLBVRDIMZMZBJE-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