General Information of the Compound
| Compound ID |
CP0534058
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| Compound Name |
N-[5-cyano-1-[(E)-4-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
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| Formula |
C42H47N13O5
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| Molecular Weight |
813.924
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| Canonical SMILES |
CCn1nc(C)cc1C(=O)\N=c1/[nH]c2cc(cc(OC)c2n1C\C=C\Cn1c2c(OCCCN3CCOCC3)cc(cc2[nH]\c1=N/C(=O)c1cc(C)nn1CC)C#N)C#N
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| InChI |
InChI=1S/C42H47N13O5/c1-6-54-33(19-27(3)49-54)39(56)47-41-45-31-21-29(25-43)23-35(58-5)37(31)52(41)12-8-9-13-53-38-32(46-42(53)48-40(57)34-20-28(4)50-55(34)7-2)22-30(26-44)24-36(38)60-16-10-11-51-14-17-59-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H,45,47,56)(H,46,48,57)/b9-8+
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| InChIKey |
SNHBRKRIZPHIRT-CMDGGOBGSA-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: PT03644, Stimulator of interferon genes protein
Protein ID: PT05006, Stimulator of interferon genes protein