General Information of the Compound
| Compound ID |
CP0452895
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| Compound Name |
1,3-Di[3-(4-thiophene-3-yl-phenyl)tropane-2-carbonylaminomethyl]benzene
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| Structure |
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| Formula |
C46H50N4O2S2
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| Molecular Weight |
755.066
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCc1cccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)c1
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| InChI |
InChI=1S/C46H50N4O2S2/c1-49-37-14-16-41(49)43(39(23-37)33-10-6-31(7-11-33)35-18-20-53-27-35)45(51)47-25-29-4-3-5-30(22-29)26-48-46(52)44-40(24-38-15-17-42(44)50(38)2)34-12-8-32(9-13-34)36-19-21-54-28-36/h3-13,18-22,27-28,37-44H,14-17,23-26H2,1-2H3,(H,47,51)(H,48,52)/t37?,38?,39-,40-,41?,42?,43-,44+/m1/s1
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| InChIKey |
RLTILGBQVNXKRQ-DDZGMJBXSA-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