General Information of the Compound
| Compound ID |
CP0538376
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| Compound Name |
2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile
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| Structure |
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| Formula |
C25H23F3N4O2S
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| Molecular Weight |
500.546
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| Canonical SMILES |
Cc1ccc2Nc3nc(ccc3CN(c2c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C#N)C(F)(F)F
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| InChI |
InChI=1S/C25H23F3N4O2S/c1-15-5-11-20-22(16(15)2)32(13-17-6-12-21(25(26,27)28)31-23(17)30-20)35(33,34)19-9-7-18(8-10-19)24(3,4)14-29/h5-12H,13H2,1-4H3,(H,30,31)
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| InChIKey |
PCFYUZVQRMZFEB-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: PT01996, Bombesin receptor subtype-3
Protein ID: PT05422, Bombesin receptor subtype-3