General Information of the Compound
| Compound ID |
CP0639120
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| Compound Name |
1,5-diethyl-3,3-dimethyl-7-{3-[(2-pyridin-3-ylethyl)pyridin-4-ylmethylamino]propoxy}-1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione trihydrochloride
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| Structure |
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| Formula |
C31H42Cl3N5O3
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| Molecular Weight |
639.068
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| Canonical SMILES |
CCN1C(=O)C(C)(C)C(=O)N(CC)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
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| InChI |
InChI=1S/C31H39N5O3.3ClH/c1-5-35-27-11-10-26(21-28(27)36(6-2)30(38)31(3,4)29(35)37)39-20-8-18-34(23-25-12-16-32-17-13-25)19-14-24-9-7-15-33-22-24;;;/h7,9-13,15-17,21-22H,5-6,8,14,18-20,23H2,1-4H3;3*1H
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| InChIKey |
YPNIOZIAGGOMAW-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