General Information of the Compound
| Compound ID |
CP0358106
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| Compound Name |
1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-2-ylethynyl)benzyl)urea
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| Structure |
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| Formula |
C33H28ClN3O
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| Molecular Weight |
518.06
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| Canonical SMILES |
CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1ccccn1
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| InChI |
InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-30-10-6-8-28(22-30)16-19-32-11-3-4-20-35-32)23-29-9-5-7-27(21-29)13-12-26-14-17-31(34)18-15-26/h3-11,14-15,17-18,20-22,25H,23-24H2,1-2H3,(H,36,38)
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| InChIKey |
FYWLTAKAPWAJKV-UHFFFAOYSA-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: PT02692, Aldo-keto reductase family 1 member C3
Protein ID: PT02025, Prostaglandin E synthase