General Information of the Compound
| Compound ID |
CP0412714
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| Compound Name |
US9725436, Entry 17
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| Structure |
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| Formula |
C25H26ClN5O
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| Molecular Weight |
447.97
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| Canonical SMILES |
Clc1cc(Cn2ccnc2)cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)c1
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| InChI |
InChI=1S/C25H26ClN5O/c26-23-16-21(15-22(17-23)18-29-9-7-27-19-29)2-1-20-3-5-24(6-4-20)30-10-12-31(13-11-30)25-28-8-14-32-25/h1-7,9,15-17,19H,8,10-14,18H2/b2-1+
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| InChIKey |
JGJMPZRJULZCQL-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