General Information of the Compound
| Compound ID |
CP0533888
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| Compound Name |
tert-butyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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| Formula |
C23H30N2O4S2
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| Molecular Weight |
462.637
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| Canonical SMILES |
COc1ccc(NC(=S)Nc2sc3CCCC(C)c3c2C(=O)OC(C)(C)C)cc1OC
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| InChI |
InChI=1S/C23H30N2O4S2/c1-13-8-7-9-17-18(13)19(21(26)29-23(2,3)4)20(31-17)25-22(30)24-14-10-11-15(27-5)16(12-14)28-6/h10-13H,7-9H2,1-6H3,(H2,24,25,30)
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| InChIKey |
GMPOQIKLVNCGSO-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