General Information of the Compound
| Compound ID |
CP0538562
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| Compound Name |
tert-butyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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| Formula |
C22H28N2O3S2
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| Molecular Weight |
432.611
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| Canonical SMILES |
COc1cccc(NC(=S)Nc2sc3CCCC(C)c3c2C(=O)OC(C)(C)C)c1
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| InChI |
InChI=1S/C22H28N2O3S2/c1-13-8-6-11-16-17(13)18(20(25)27-22(2,3)4)19(29-16)24-21(28)23-14-9-7-10-15(12-14)26-5/h7,9-10,12-13H,6,8,11H2,1-5H3,(H2,23,24,28)
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| InChIKey |
AUTFNZHPPVDHIE-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