General Information of the Compound
| Compound ID |
CP0634473
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| Compound Name |
1-ethyl-3,3,5-trimethyl-7-(3-{[2-(1-oxo-1H-isoquinolin-2-yl)ethyl]pyridin-4-ylmethylamino}propoxy)-1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione dihydrochloride
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| Structure |
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| Formula |
C34H41Cl2N5O4
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| Molecular Weight |
654.639
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| Canonical SMILES |
CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
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| InChI |
InChI=1S/C34H39N5O4.2ClH/c1-5-39-29-12-11-27(23-30(29)36(4)32(41)34(2,3)33(39)42)43-22-8-18-37(24-25-13-16-35-17-14-25)20-21-38-19-15-26-9-6-7-10-28(26)31(38)40;;/h6-7,9-17,19,23H,5,8,18,20-22,24H2,1-4H3;2*1H
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| InChIKey |
QCALWHVVQFDVCG-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