General Information of the Compound
| Compound ID |
CP0398323
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| Compound Name |
N-[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]cyclohexyl]acetamide
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| Structure |
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| Formula |
C27H36F3N5OS
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| Molecular Weight |
535.68
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| Canonical SMILES |
CC(=O)NC1CCC(CC1)c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
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| InChI |
InChI=1S/C27H36F3N5OS/c1-18(36)31-22-10-6-20(7-11-22)24-32-33-25(34(24)2)37-15-3-13-35-14-12-26(17-35)16-23(26)19-4-8-21(9-5-19)27(28,29)30/h4-5,8-9,20,22-23H,3,6-7,10-17H2,1-2H3,(H,31,36)/t20?,22?,23-,26+/m1/s1
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| InChIKey |
QDBPUGDJXGIOJW-HFYIJGDASA-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