General Information of the Compound
| Compound ID |
CP0452898
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| Compound Name |
1-[3beta-(4-Thiophene-3-yl-phenyl)tropane-2beta-carbonylamino]-1-[3beta-(4-thiophene-3-yl-phenyl)tropane-2beta-carbonylaminobenzene-4-yl]methane
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| Structure |
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| Formula |
C45H48N4O2S2
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| Molecular Weight |
741.039
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCc1ccc(NC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)cc1
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| InChI |
InChI=1S/C45H48N4O2S2/c1-48-36-15-17-40(48)42(38(23-36)31-9-5-29(6-10-31)33-19-21-52-26-33)44(50)46-25-28-3-13-35(14-4-28)47-45(51)43-39(24-37-16-18-41(43)49(37)2)32-11-7-30(8-12-32)34-20-22-53-27-34/h3-14,19-22,26-27,36-43H,15-18,23-25H2,1-2H3,(H,46,50)(H,47,51)/t36?,37?,38-,39-,40?,41?,42-,43+/m1/s1
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| InChIKey |
ZERAVOYPKCPVKA-VQTBRTBSSA-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