General Information of the Compound
| Compound ID |
CP0399463
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| Compound Name |
4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]piperidin-2-one
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| Structure |
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| Formula |
C24H30F3N5OS
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| Molecular Weight |
493.599
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| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCNC(=O)C1
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| InChI |
InChI=1S/C24H30F3N5OS/c1-31-21(17-7-9-28-20(33)13-17)29-30-22(31)34-12-2-10-32-11-8-23(15-32)14-19(23)16-3-5-18(6-4-16)24(25,26)27/h3-6,17,19H,2,7-15H2,1H3,(H,28,33)/t17?,19-,23+/m1/s1
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| InChIKey |
ARSLLTCMIOZESX-PNYWAOBFSA-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2