General Information of the Compound
| Compound ID |
CP0380527
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| Compound Name |
(2R,3S)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
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| Structure |
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| Formula |
C24H26F3N5S
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| Molecular Weight |
473.568
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| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccccn1
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| InChI |
InChI=1S/C24H26F3N5S/c1-31-21(20-5-2-3-11-28-20)29-30-22(31)33-14-4-12-32-13-10-23(16-32)15-19(23)17-6-8-18(9-7-17)24(25,26)27/h2-3,5-9,11,19H,4,10,12-16H2,1H3/t19-,23+/m1/s1
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| InChIKey |
BGJXBVUWLFEJNM-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