General Information of the Compound
| Compound ID |
CP0911176
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| Compound Name |
hexasodium 8-[[4-phenyl-3-[[3-[[3-[[2-phenyl-5-[(4,6,8-trisulfonato-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
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| Structure |
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| Formula |
C61H38N6Na6O23S6
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| Molecular Weight |
1553.336
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| Canonical SMILES |
O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2-c2ccccc2)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2-c2ccccc2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C61H44N6O23S6.6Na/c68-57(66-49-27-37(17-19-43(49)33-9-3-1-4-10-33)59(70)64-47-21-23-51(93(79,80)81)45-29-41(91(73,74)75)31-53(55(45)47)95(85,86)87)35-13-7-15-39(25-35)62-61(72)63-40-16-8-14-36(26-40)58(69)67-50-28-38(18-20-44(50)34-11-5-2-6-12-34)60(71)65-48-22-24-52(94(82,83)84)46-30-42(92(76,77)78)32-54(56(46)48)96(88,89)90;;;;;;/h1-32H,(H,64,70)(H,65,71)(H,66,68)(H,67,69)(H2,62,63,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;;;/q;6*+1/p-6
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| InChIKey |
UFQDBQHBYBYCIN-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