General Information of the Compound
| Compound ID |
CP0491274
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| Compound Name |
CHEMBL595539
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| Formula |
C36H46Cl2N4O2
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| Molecular Weight |
637.696
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| Canonical SMILES |
CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
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| InChI |
InChI=1S/C36H46Cl2N4O2/c1-41-27-15-17-31(41)33(29(19-27)21-3-7-23(37)8-4-21)35(43)39-25-11-13-26(14-12-25)40-36(44)34-30(22-5-9-24(38)10-6-22)20-28-16-18-32(34)42(28)2/h3-10,25-34H,11-20H2,1-2H3,(H,39,43)(H,40,44)/t25-,26-,27?,28?,29-,30-,31?,32?,33-,34+/m1/s1
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| InChIKey |
RZXLCNVGLULZII-FLNOXTKTSA-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