General Information of the Compound
| Compound ID |
CP0910977
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| Compound Name |
ethyl 2-(3-(1-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)piperidin-4-yl)ureido)acetate
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| Structure |
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| Formula |
C28H32ClN5O3
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| Molecular Weight |
522.049
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| Canonical SMILES |
CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
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| InChI |
InChI=1S/C28H32ClN5O3/c1-2-37-27(35)18-31-28(36)32-25-9-12-34(13-10-25)26-7-5-21(6-8-26)3-4-22-15-23(17-24(29)16-22)19-33-14-11-30-20-33/h3-8,11,14-17,20,25H,2,9-10,12-13,18-19H2,1H3,(H2,31,32,36)/b4-3+
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| InChIKey |
SOOVPGMXAVWDGR-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