General Information of the Compound
| Compound ID |
CP0393973
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| Compound Name |
2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl)-5-(5-{2-[3-(3,4-dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carbonyloxy]-ethylcarbamoyl}-pentylsulfamoyl)-benzenesulfonic acid anion
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| Structure |
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| Formula |
C50H61Cl2N5O9S2
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| Molecular Weight |
1011.104
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1
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| InChIKey |
YTXXRXPLJHCYAH-NUUPQPAYSA-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
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter