General Information of the Compound
| Compound ID |
CP0387996
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| Compound Name |
[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
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| Structure |
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| Formula |
C27H32F3N5O2S2
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| Molecular Weight |
579.714
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| Canonical SMILES |
COc1ccc(cc1)[C@@H](C)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
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| InChI |
InChI=1S/C27H32F3N5O2S2/c1-17(18-3-6-21(37-2)7-4-18)31-20-5-8-22(23(15-20)19-9-14-38-16-19)24(36)34-10-12-35(13-11-34)26-33-32-25(39-26)27(28,29)30/h3-4,6-7,9,14,16-17,20,22-23,31H,5,8,10-13,15H2,1-2H3/t17-,20-,22+,23-/m1/s1
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| InChIKey |
HOVSLXHXZHFJMS-ZZNFJVAJSA-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