General Information of the Compound
| Compound ID |
CP0270322
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| Compound Name |
4-(3,4-dimethoxyphenyl)-2-(5-((R)-3-phenyl-3-(4-(trifluoromethyl)phenoxy)propylamino)pentyl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
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| Structure |
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| Formula |
C37H42F3N3O4
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| Molecular Weight |
649.754
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| Canonical SMILES |
COc1ccc(cc1OC)C1=NN(CCCCCNCC[C@@H](Oc2ccc(cc2)C(F)(F)F)c2ccccc2)C(=O)C2CC=CCC12
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| InChI |
InChI=1S/C37H42F3N3O4/c1-45-33-20-15-27(25-34(33)46-2)35-30-13-7-8-14-31(30)36(44)43(42-35)24-10-4-9-22-41-23-21-32(26-11-5-3-6-12-26)47-29-18-16-28(17-19-29)37(38,39)40/h3,5-8,11-12,15-20,25,30-32,41H,4,9-10,13-14,21-24H2,1-2H3/t30?,31?,32-/m1/s1
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| InChIKey |
QXJNTMSGRQZRFO-DQZOQLMQSA-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