General Information of the Compound
| Compound ID |
CP0412675
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| Compound Name |
US9725436, Entry 12
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| Structure |
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| Formula |
C25H29FN4O2S
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| Molecular Weight |
468.598
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| Canonical SMILES |
CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(Cn3ccnc3)c2)cc1
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| InChI |
InChI=1S/C25H29FN4O2S/c1-20(2)33(31,32)30-13-11-29(12-14-30)25-7-5-21(6-8-25)3-4-22-15-23(17-24(26)16-22)18-28-10-9-27-19-28/h3-10,15-17,19-20H,11-14,18H2,1-2H3/b4-3+
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| InChIKey |
PJUHXZOBWSJDFF-ONEGZZNKSA-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: PT03119, Cytochrome P450 11B1, mitochondrial
Protein ID: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Protein ID: PT05184, Steroid 21-hydroxylase