General Information of the Compound
| Compound ID |
CP0528501
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| Compound Name |
CHEMBL594388
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| Formula |
C44H52N4O2S2
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| Molecular Weight |
733.06
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)N[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(cc1)-c1ccsc1)N2C
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| InChI |
InChI=1S/C44H52N4O2S2/c1-47-35-15-17-39(47)41(37(23-35)29-7-3-27(4-8-29)31-19-21-51-25-31)43(49)45-33-11-13-34(14-12-33)46-44(50)42-38(24-36-16-18-40(42)48(36)2)30-9-5-28(6-10-30)32-20-22-52-26-32/h3-10,19-22,25-26,33-42H,11-18,23-24H2,1-2H3,(H,45,49)(H,46,50)/t33-,34-,35?,36?,37-,38-,39?,40?,41-,42+/m1/s1
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| InChIKey |
UWXLPDJHYFZQEG-ZEUZZLKZSA-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