General Information of the Compound
| Compound ID |
CP0308393
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| Compound Name |
(cis)-4-(3,4-dimethoxyphenyl)-2-(5-((R)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propylamino)pentyl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
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| Structure |
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| Formula |
C38H43N3O4S
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| Molecular Weight |
637.846
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| Canonical SMILES |
COc1ccc(cc1OC)C1=NN(CCCCCNCC[C@@H](Oc2cccc3ccccc23)c2cccs2)C(=O)[C@@H]2CC=CC[C@H]12
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| InChI |
InChI=1S/C38H43N3O4S/c1-43-33-20-19-28(26-35(33)44-2)37-30-15-6-7-16-31(30)38(42)41(40-37)24-9-3-8-22-39-23-21-34(36-18-11-25-46-36)45-32-17-10-13-27-12-4-5-14-29(27)32/h4-7,10-14,17-20,25-26,30-31,34,39H,3,8-9,15-16,21-24H2,1-2H3/t30-,31+,34+/m0/s1
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| InChIKey |
QOGSMHDQGODXBS-BEJSXWRTSA-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