General Information of the Compound
| Compound ID |
CP0452255
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| Compound Name |
1-[3beta-(4-Thiophene-3-yl-phenyl)tropane-2beta-carbonylamino]-2-[3beta-(4-thiophene-3-yl-phenyl)tropane-2beta-carbonylaminomethylbenzene-4-yl]ethane
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| Structure |
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| Formula |
C47H52N4O2S2
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| Molecular Weight |
769.093
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)cc1
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| InChI |
InChI=1S/C47H52N4O2S2/c1-50-38-15-17-42(50)44(40(25-38)34-11-7-32(8-12-34)36-20-23-54-28-36)46(52)48-22-19-30-3-5-31(6-4-30)27-49-47(53)45-41(26-39-16-18-43(45)51(39)2)35-13-9-33(10-14-35)37-21-24-55-29-37/h3-14,20-21,23-24,28-29,38-45H,15-19,22,25-27H2,1-2H3,(H,48,52)(H,49,53)/t38?,39?,40-,41-,42?,43?,44-,45+/m1/s1
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| InChIKey |
XHEKSGUJENDBTI-SCCDFBDJSA-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