General Information of the Compound
| Compound ID |
CP0448566
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| Compound Name |
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
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| Structure |
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| Formula |
C26H30N6O2
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| Molecular Weight |
458.566
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| Canonical SMILES |
CN1N=C(C2CCOCC2)c2ccc(C)cc2N(c2ccc(NCCc3ncc[nH]3)cc2)C1=O
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| InChI |
InChI=1S/C26H30N6O2/c1-18-3-8-22-23(17-18)32(26(33)31(2)30-25(22)19-10-15-34-16-11-19)21-6-4-20(5-7-21)27-12-9-24-28-13-14-29-24/h3-8,13-14,17,19,27H,9-12,15-16H2,1-2H3,(H,28,29)
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| InChIKey |
WUXPXQLYHBWAIO-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