General Information of the Compound
| Compound ID |
CP0462960
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| Compound Name |
2-Chloro-4-((3aS,4R)-4-hydroxy-1,1,3-trioxo-tetrahydro-1lambda*6*-thia-2,6a-diaza-pentalen-2-yl)-3-methyl-benzonitrile
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| Structure |
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| Formula |
C13H12ClN3O4S
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| Molecular Weight |
341.776
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| Canonical SMILES |
Cc1c(Cl)c(ccc1N1C(=O)[C@@H]2[C@H](O)CCN2S1(=O)=O)C#N
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| InChI |
InChI=1S/C13H12ClN3O4S/c1-7-9(3-2-8(6-15)11(7)14)17-13(19)12-10(18)4-5-16(12)22(17,20)21/h2-3,10,12,18H,4-5H2,1H3/t10-,12+/m1/s1
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| InChIKey |
HUVHMQXDGTUBFP-PWSUYJOCSA-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: PT01577, Androgen receptor
Protein ID: PT00894, Androgen receptor