General Information of the Compound
| Compound ID |
CP0462407
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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]piperidine-1-carboxamide
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| Structure |
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| Formula |
C25H33F3N6OS
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| Molecular Weight |
522.641
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| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
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| InChI |
InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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| InChIKey |
VQODXNCHOGDXSX-YKSBVNFPSA-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