General Information of the Compound
| Compound ID |
CP0380642
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| Compound Name |
5-[5-[3-[(2S,3R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
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| Structure |
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| Formula |
C23H25F4N5OS
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| Molecular Weight |
495.546
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| Canonical SMILES |
Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C
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| InChI |
InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m1/s1
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| InChIKey |
ZIQDGXNDXRMRPM-VGOFRKELSA-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