General Information of the Compound
| Compound ID |
CP0475070
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| Compound Name |
N-cyclohexyl-4-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanamide
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| Structure |
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| Formula |
C26H28N4O2S
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| Molecular Weight |
460.603
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| Canonical SMILES |
O=C(CCCSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccccc1)NC1CCCCC1
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| InChI |
InChI=1S/C26H28N4O2S/c31-22(27-18-10-3-1-4-11-18)16-9-17-33-26-29-23-20-14-7-8-15-21(20)28-24(23)25(32)30(26)19-12-5-2-6-13-19/h2,5-8,12-15,18,28H,1,3-4,9-11,16-17H2,(H,27,31)
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| InChIKey |
BSTRGQCVAVXAHN-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: PT03343, Toll-like receptor 4
Protein ID: PT03041, Toll-like receptor 4