General Information of the Compound
| Compound ID |
CP0506003
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| Compound Name |
4-benzyl-N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-pyrrolo[3,2-f]isoquinolin-1-yl)ethyl)-1,4-diazepane-1-carboxamide
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| Structure |
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| Formula |
C26H31N5O2
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| Molecular Weight |
445.567
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| Canonical SMILES |
O=C(NCCc1c[nH]c2ccc3C(=O)NCCc3c12)N1CCCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C26H31N5O2/c32-25-22-7-8-23-24(21(22)10-12-27-25)20(17-29-23)9-11-28-26(33)31-14-4-13-30(15-16-31)18-19-5-2-1-3-6-19/h1-3,5-8,17,29H,4,9-16,18H2,(H,27,32)(H,28,33)
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| InChIKey |
RVBSZVJPQWPDBW-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