General Information of the Compound
| Compound ID |
CP0572794
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| Compound Name |
tert-butyl 6-benzyl-2-(phenylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
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| Structure |
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| Formula |
C26H29N3O2S2
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| Molecular Weight |
479.671
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| Canonical SMILES |
CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2CN(Cc3ccccc3)CCc12
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| InChI |
InChI=1S/C26H29N3O2S2/c1-26(2,3)31-24(30)22-20-14-15-29(16-18-10-6-4-7-11-18)17-21(20)33-23(22)28-25(32)27-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3,(H2,27,28,32)
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| InChIKey |
PWPGCZPXAMTFIR-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