General Information of the Compound
| Compound ID |
CP0469379
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| Compound Name |
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
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| Structure |
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| Formula |
C33H36F2N2O4
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| Molecular Weight |
562.657
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1CN(Cc3ccc4ccccc4n3)C[C@@]21C(=O)CO
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| InChI |
InChI=1S/C33H36F2N2O4/c1-30-10-9-22(39)12-25(30)26(34)13-24-23-11-20-15-37(16-21-8-7-19-5-3-4-6-27(19)36-21)18-32(20,29(41)17-38)31(23,2)14-28(40)33(24,30)35/h3-10,12,20,23-24,26,28,38,40H,11,13-18H2,1-2H3/t20-,23-,24-,26-,28-,30-,31-,32+,33-/m0/s1
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| InChIKey |
AIKCFJDECWYUSV-LFYIMMODSA-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