General Information of the Compound
| Compound ID |
CP0400176
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrimidin-2-ylsulfanylethanone
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| Structure |
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| Formula |
C32H42N4O3S
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| Molecular Weight |
562.78
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5C3CCCCC3)[C@@H]1CC[C@]2(O)C(=O)CSc1ncccn1
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| InChI |
InChI=1S/C32H42N4O3S/c1-30-16-20-18-35-36(22-7-4-3-5-8-22)25(20)15-21(30)9-10-23-24-11-12-32(39,31(24,2)17-26(37)28(23)30)27(38)19-40-29-33-13-6-14-34-29/h6,13-15,18,22-24,26,28,37,39H,3-5,7-12,16-17,19H2,1-2H3/t23-,24-,26-,28+,30-,31-,32-/m0/s1
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| InChIKey |
NRQBSPLXYQJLHB-RQXSESNRSA-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