General Information of the Compound
| Compound ID |
CP0039474
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| Compound Name |
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
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| Structure |
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| Formula |
C21H27N7O3
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| Molecular Weight |
425.493
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| Canonical SMILES |
CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N
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| InChI |
InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1
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| InChIKey |
KGPGFQWBCSZGEL-CYBMUJFWSA-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 = 190 nM
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