General Information of the Compound
| Compound ID |
CP0452256
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| Compound Name |
1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-oxy]-2-[4-(3beta-{4-chloro-phenyl}tropane-2beta-carbonyl-oxy-methyl)-(1,2,3)triazol-1-yl]ethane
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| Structure |
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| Formula |
C35H41Cl2N5O4
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| Molecular Weight |
666.65
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
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| InChI |
InChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1
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| InChIKey |
LLOHGZFZQFVZTC-JLZXWRJPSA-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