General Information of the Compound
| Compound ID |
CP0853181
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| Compound Name |
8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino-3,1-(4-(methoxymethyl)phenylene)carbonylimino]]bis[naphthalene-1,3,5-trisulfonic acid]hexasodium salt
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| Structure |
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| Formula |
C53H38N6Na6O25S6
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| Molecular Weight |
1489.246
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| Canonical SMILES |
COCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3COC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C53H44N6O25S6.6Na/c1-83-25-31-11-9-29(51(62)56-39-13-15-43(87(71,72)73)37-21-35(85(65,66)67)23-45(47(37)39)89(77,78)79)19-41(31)58-49(60)27-5-3-7-33(17-27)54-53(64)55-34-8-4-6-28(18-34)50(61)59-42-20-30(10-12-32(42)26-84-2)52(63)57-40-14-16-44(88(74,75)76)38-22-36(86(68,69)70)24-46(48(38)40)90(80,81)82;;;;;;/h3-24H,25-26H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;/q;6*+1/p-6
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| InChIKey |
WLJFOUUDEFSFLM-UHFFFAOYSA-H
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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