General Information of the Compound
| Compound ID |
CP0530871
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| Compound Name |
2-chloro-4-((3aR,4S)-4-hydroxy-3-methyl-1,1-dioxo-tetrahydro-1lambda6-thia-2,6a-diaza-pentalen-2-yl)-3-methyl-benzonitrile
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| Structure |
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| Formula |
C14H16ClN3O3S
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| Molecular Weight |
341.82
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| Canonical SMILES |
CC1[C@@H]2[C@@H](O)CCN2S(=O)(=O)N1c1ccc(C#N)c(Cl)c1C
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| InChI |
InChI=1S/C14H16ClN3O3S/c1-8-11(4-3-10(7-16)13(8)15)18-9(2)14-12(19)5-6-17(14)22(18,20)21/h3-4,9,12,14,19H,5-6H2,1-2H3/t9?,12-,14+/m0/s1
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| InChIKey |
LVBIADAJTGQVGE-RAYMKUHOSA-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