General Information of the Compound
| Compound ID |
CP0420656
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| Compound Name |
(2R,3S)-5-[3-[[4-methyl-5-(2-methylpyridin-3-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 |
C25H28F3N5S
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| Molecular Weight |
487.595
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| Canonical SMILES |
Cc1ncccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
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| InChI |
InChI=1S/C25H28F3N5S/c1-17-20(5-3-11-29-17)22-30-31-23(32(22)2)34-14-4-12-33-13-10-24(16-33)15-21(24)18-6-8-19(9-7-18)25(26,27)28/h3,5-9,11,21H,4,10,12-16H2,1-2H3/t21-,24+/m1/s1
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| InChIKey |
MJUZYNLBBPDZMI-QPPBQGQZSA-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: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2