General Information of the Compound
| Compound ID |
CP0865184
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| Compound Name |
tetrasodium mono(1-(6-((1S)-1-carboxy-3-((2,4-dicarboxybutyl)(hydroxy)phosphoryl)propylamino)-6-oxohexyl)-2-((E)-2-((E)-3-((E)-2-(3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indolin-2-ylidene)ethylidene)-2-(4-sulfonatophenoxy)cyclohex-1-enyl)vinyl)-3,3-dimethyl-3H-indolium-5-sulfonate)
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| Structure |
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| Formula |
C56H66N3Na4O22PS4
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| Molecular Weight |
1384.345
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| Canonical SMILES |
CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C56H70N3O22PS4.4Na/c1-55(2)43-33-41(85(75,76)77)21-23-46(43)58(29-7-5-6-13-50(60)57-45(54(65)66)28-31-82(67,68)35-38(53(63)64)16-27-51(61)62)48(55)25-14-36-11-10-12-37(52(36)81-39-17-19-40(20-18-39)84(72,73)74)15-26-49-56(3,4)44-34-42(86(78,79)80)22-24-47(44)59(49)30-8-9-32-83(69,70)71;;;;/h14-15,17-26,33-34,38,45H,5-13,16,27-32,35H2,1-4H3,(H8-,57,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80);;;;/q;4*+1/p-4/t38?,45-;;;;/m0..../s1
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| InChIKey |
KPKMTSATOWSVFQ-PHKAZHMYSA-J
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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