General Information of the Compound
| Compound ID |
CP0457452
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| Compound Name |
1-[5-(2-hydroxyethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-(3-phenoxyphenyl)ethanone
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| Structure |
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| Formula |
C25H24F3N3O3
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| Molecular Weight |
471.479
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| Canonical SMILES |
OCCC1N(CCNc2nc(ccc12)C(F)(F)F)C(=O)Cc1cccc(Oc2ccccc2)c1
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| InChI |
InChI=1S/C25H24F3N3O3/c26-25(27,28)22-10-9-20-21(11-14-32)31(13-12-29-24(20)30-22)23(33)16-17-5-4-8-19(15-17)34-18-6-2-1-3-7-18/h1-10,15,21,32H,11-14,16H2,(H,29,30)
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| InChIKey |
UIVPJNVREKKUEL-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: PT05422, Bombesin receptor subtype-3
Protein ID: PT01996, Bombesin receptor subtype-3