General Information of the Compound
| Compound ID |
CP0790987
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| Compound Name |
5-[2-Fluoro-4-(trifluoromethyl)phenyl]bicyclo[3.1.0]hex-2-yl}-(3-{[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]-thio}propyl)amine
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| Structure |
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| Formula |
C23H26ClF4N5OS
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| Molecular Weight |
532.007
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| Canonical SMILES |
Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C.Cl
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| InChI |
InChI=1S/C23H25F4N5OS.ClH/c1-13-19(33-12-29-13)20-30-31-21(32(20)2)34-7-3-6-28-16-8-15-10-22(15,11-16)17-5-4-14(9-18(17)24)23(25,26)27;/h4-5,9,12,15-16,28H,3,6-8,10-11H2,1-2H3;1H/t15?,16-,22+;/m1./s1
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| InChIKey |
ZQWGORNKXZEBSY-RFRLNANNSA-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