General Information of the Compound
| Compound ID |
CP0396198
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| Compound Name |
(2S,3S)-2-(2,4-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
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| Structure |
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| Formula |
C23H25F2N5S
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| Molecular Weight |
441.551
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| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
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| InChI |
InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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| InChIKey |
IKSPSLCLHNNQFS-XXBNENTESA-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