General Information of the Compound
| Compound ID |
CP0568080
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| Compound Name |
tert-butyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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| Formula |
C26H36N4O2S2
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| Molecular Weight |
500.734
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| Canonical SMILES |
CC1CCCc2sc(NC(=S)Nc3ccc(cc3)N3CCN(C)CC3)c(C(=O)OC(C)(C)C)c12
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| InChI |
InChI=1S/C26H36N4O2S2/c1-17-7-6-8-20-21(17)22(24(31)32-26(2,3)4)23(34-20)28-25(33)27-18-9-11-19(12-10-18)30-15-13-29(5)14-16-30/h9-12,17H,6-8,13-16H2,1-5H3,(H2,27,28,33)
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| InChIKey |
GMOKSFVJZZUMGI-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