General Information of the Compound
| Compound ID |
CP0452897
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| Compound Name |
1,8-Di[3beta-(4-thiophene-3-yl-phenyl)tropane-2beta-carbonylamino]octane
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| Structure |
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| Formula |
C46H58N4O2S2
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| Molecular Weight |
763.13
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCCCCCCCCNC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(cc1)-c1ccsc1)N2C
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| InChI |
InChI=1S/C46H58N4O2S2/c1-49-37-17-19-41(49)43(39(27-37)33-13-9-31(10-14-33)35-21-25-53-29-35)45(51)47-23-7-5-3-4-6-8-24-48-46(52)44-40(28-38-18-20-42(44)50(38)2)34-15-11-32(12-16-34)36-22-26-54-30-36/h9-16,21-22,25-26,29-30,37-44H,3-8,17-20,23-24,27-28H2,1-2H3,(H,47,51)(H,48,52)/t37?,38?,39-,40-,41?,42?,43-,44+/m1/s1
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| InChIKey |
OWRBWLIVQNSHAQ-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