General Information of the Compound
| Compound ID |
CP0571506
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| Compound Name |
tert-butyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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| Formula |
C21H26N2O2S2
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| Molecular Weight |
402.585
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| Canonical SMILES |
CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c12
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| InChI |
InChI=1S/C21H26N2O2S2/c1-13-9-8-12-15-16(13)17(19(24)25-21(2,3)4)18(27-15)23-20(26)22-14-10-6-5-7-11-14/h5-7,10-11,13H,8-9,12H2,1-4H3,(H2,22,23,26)
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| InChIKey |
YYNUGNSCTIYHTH-UHFFFAOYSA-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: PT01013, C-X-C chemokine receptor type 2
Protein ID: PT02059, C-X-C chemokine receptor type 4