General Information of the Compound
| Compound ID |
CP0552240
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| Compound Name |
tert-butyl 2-[[(1S)-1-phenylethyl]carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
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| Formula |
C21H26N2O3S2
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| Molecular Weight |
418.584
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| Canonical SMILES |
C[C@H](NC(=S)Nc1sc2COCCc2c1C(=O)OC(C)(C)C)c1ccccc1
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| InChI |
InChI=1S/C21H26N2O3S2/c1-13(14-8-6-5-7-9-14)22-20(27)23-18-17(19(24)26-21(2,3)4)15-10-11-25-12-16(15)28-18/h5-9,13H,10-12H2,1-4H3,(H2,22,23,27)/t13-/m0/s1
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| InChIKey |
SAZZQHLXFBHGAI-ZDUSSCGKSA-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