General Information of the Compound
| Compound ID |
CP0844753
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| Compound Name |
3-(2-bromophenylamino)-4-(4-chloro-2-hydroxy-3-(4-methyl-1,4-diazepan-1-ylsulfonyl)phenylamino)cyclobut-3-ene-1,2-dione hydrochloride
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| Structure |
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| Formula |
C22H23BrCl2N4O5S
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| Molecular Weight |
606.326
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| Canonical SMILES |
CN1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4Br)c(=O)c3=O)c2O)CC1.Cl
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| InChI |
InChI=1S/C22H22BrClN4O5S.ClH/c1-27-9-4-10-28(12-11-27)34(32,33)22-14(24)7-8-16(19(22)29)26-18-17(20(30)21(18)31)25-15-6-3-2-5-13(15)23;/h2-3,5-8,25-26,29H,4,9-12H2,1H3;1H
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| InChIKey |
HDQLFRCSJHRYHA-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