General Information of the Compound
| Compound ID |
CP0371059
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| Compound Name |
1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-4-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#Cc1ccncc1)Cc1cccc(c1)C#Cc1ccc(Cl)cc1
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| InChI |
InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-8-4-6-29(22-31)12-10-27-17-19-35-20-18-27)23-30-7-3-5-28(21-30)11-9-26-13-15-32(34)16-14-26/h3-8,13-22,25H,23-24H2,1-2H3,(H,36,38)
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| InChIKey |
OVMCDUWMLQPNBU-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