General Information of the Compound
| Compound ID |
CP0507029
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| Compound Name |
1-[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]phenyl]ethanone
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| Structure |
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| Formula |
C27H29F3N4OS
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| Molecular Weight |
514.617
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| Canonical SMILES |
CC(=O)c1ccc(cc1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
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| InChI |
InChI=1S/C27H29F3N4OS/c1-18(35)19-4-6-21(7-5-19)24-31-32-25(33(24)2)36-15-3-13-34-14-12-26(17-34)16-23(26)20-8-10-22(11-9-20)27(28,29)30/h4-11,23H,3,12-17H2,1-2H3/t23-,26+/m1/s1
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| InChIKey |
HMTJKRFRBLRBNL-BVAGGSTKSA-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