General Information of the Compound
| Compound ID |
CP0416962
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| Compound Name |
3-(4-fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
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| Structure |
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| Formula |
C28H36FN5OS
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| Molecular Weight |
509.695
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| Canonical SMILES |
COc1cc(F)ccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
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| InChI |
InChI=1S/C28H36FN5OS/c1-32-26(22-7-4-3-5-8-22)30-31-27(32)36-20-6-15-33-16-11-28(12-17-33)13-18-34(19-14-28)24-10-9-23(29)21-25(24)35-2/h3-5,7-10,21H,6,11-20H2,1-2H3
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| InChIKey |
RKEMMJXERRAATP-UHFFFAOYSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor