General Information of the Compound
Compound ID
CP0269149
Compound Name
2-Butanol deriv. 8
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Structure
Formula
C26H36N2O3
Molecular Weight
424.585
Canonical SMILES
CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)NC(C)(C)C
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InChI
InChI=1S/C26H36N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14,20,29H,15-17H2,1-6H3,(H,27,30)(H,28,31)
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InChIKey
FGWJLASYSLJOQW-UHFFFAOYSA-N
Physicochemical Property
logP
4.2794
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
78.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
31

"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).

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PubChem ID
CID: 461000
SID: 15827291
ChEMBL ID
CHEMBL317834
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00004, Pol polyprotein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000407 CEM-SS Homo sapiens (Human)  1
1
Ki = 24000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 20000 nM