General Information of the Compound
| Compound ID |
CP0402478
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| Compound Name |
US9725436, Entry 13
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| Structure |
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| Formula |
C23H25FN6
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| Molecular Weight |
404.493
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| Canonical SMILES |
NC(=N)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(Cn3ccnc3)c2)cc1
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| InChI |
InChI=1S/C23H25FN6/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)23(25)26/h1-8,13-15,17H,9-12,16H2,(H3,25,26)/b2-1+
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| InChIKey |
RNDKUAQECNIQAS-OWOJBTEDSA-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