General Information of the Compound
| Compound ID |
CP0211778
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| Compound Name |
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-[(3S)-3-amino-4-phenylbutoxy]-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
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| Structure |
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| Formula |
C25H29N7O3
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| Molecular Weight |
475.553
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| Canonical SMILES |
CCn1c(nc2c(ncc(OCC[C@@H](N)Cc3ccccc3)c12)C#CC(C)(C)O)-c1nonc1N
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| InChI |
InChI=1S/C25H29N7O3/c1-4-32-22-19(34-13-11-17(26)14-16-8-6-5-7-9-16)15-28-18(10-12-25(2,3)33)20(22)29-24(32)21-23(27)31-35-30-21/h5-9,15,17,33H,4,11,13-14,26H2,1-3H3,(H2,27,31)/t17-/m1/s1
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| InChIKey |
YZFPZLRYEFAFRR-QGZVFWFLSA-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: PT00845, RAC-alpha serine/threonine-protein kinase
Protein ID: PT01184, Rho-associated protein kinase 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000141 | LNCaP | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 30 nM
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| CL000227 | HFF | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 4170 nM
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