General Information of the Compound
| Compound ID |
CP0476093
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| Compound Name |
(2R,3S)-5-[3-[[4-methyl-5-(1-methylpyrazol-4-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 |
C23H27F3N6S
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| Molecular Weight |
476.572
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| Canonical SMILES |
Cn1cc(cn1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
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| InChI |
InChI=1S/C23H27F3N6S/c1-30-14-17(13-27-30)20-28-29-21(31(20)2)33-11-3-9-32-10-8-22(15-32)12-19(22)16-4-6-18(7-5-16)23(24,25)26/h4-7,13-14,19H,3,8-12,15H2,1-2H3/t19-,22+/m1/s1
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| InChIKey |
KIDLIVLNXRZSJP-KNQAVFIVSA-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