General Information of the Compound
| Compound ID |
CP0527947
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| Compound Name |
2-hydroxy-1-[(1R,9S,13R,14R)-5,6,17-trichloro-22-oxa-8,11,21-triazahexacyclo[12.7.1.01,9.02,7.09,13.015,20]docosa-2(7),3,5,15(20),16,18-hexaen-11-yl]ethanone
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| Structure |
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| Formula |
C20H16Cl3N3O3
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| Molecular Weight |
452.725
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| Canonical SMILES |
OCC(=O)N1C[C@H]2[C@H]3O[C@]4(Nc5ccc(Cl)cc35)c3ccc(Cl)c(Cl)c3N[C@]24C1
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| InChI |
InChI=1S/C20H16Cl3N3O3/c21-9-1-4-14-10(5-9)18-12-6-26(15(28)7-27)8-19(12)20(24-14,29-18)11-2-3-13(22)16(23)17(11)25-19/h1-5,12,18,24-25,27H,6-8H2/t12-,18-,19+,20+/m0/s1
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| InChIKey |
PZTOYRAOYAZFMD-KEHCIXGTSA-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: PT04739, Cyclic GMP-AMP synthase
Protein ID: PT05581, Cyclic GMP-AMP synthase