General Information of the Compound
| Compound ID |
CP0476631
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| Compound Name |
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1-benzothiophen-2-ylmethyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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 |
C32H35F2NO4S
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| Molecular Weight |
567.698
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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(Cc3cc4ccccc4s3)C[C@@]21C(=O)CO
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| InChI |
InChI=1S/C32H35F2NO4S/c1-29-8-7-20(37)11-24(29)25(33)12-23-22-10-19-14-35(15-21-9-18-5-3-4-6-26(18)40-21)17-31(19,28(39)16-36)30(22,2)13-27(38)32(23,29)34/h3-9,11,19,22-23,25,27,36,38H,10,12-17H2,1-2H3/t19-,22-,23-,25-,27-,29-,30-,31+,32-/m0/s1
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| InChIKey |
PJGLVISREDIKJM-XJMRGYOESA-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