General Information of the Compound
| Compound ID |
CP0728378
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| Compound Name |
cis-(+/-)-2-{5-[3-(5-fluoro-2-methoxyphenyl)-ethyl]-tetrahydro-furan-2-yl}-ethylamine)-pentyl]-4,5,8,8a-tetrahydro-2H-phthalazin-1-one
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| Structure |
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| Formula |
C36H48FN3O5
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| Molecular Weight |
621.794
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| Canonical SMILES |
COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
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| InChI |
InChI=1S/C36H48FN3O5/c1-42-32-18-13-27(37)23-25(32)11-14-28-15-16-29(45-28)19-21-38-20-7-4-8-22-40-36(41)31-10-6-5-9-30(31)35(39-40)26-12-17-33(43-2)34(24-26)44-3/h5-6,12-13,17-18,23-24,28-31,38H,4,7-11,14-16,19-22H2,1-3H3/t28?,29?,30-,31+/m0/s1
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| InChIKey |
JTGBYRRUQUQVJF-UFADHCMUSA-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