General Information of the Compound
Compound ID
CP0536704
Compound Name
CHEMBL3361191
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Formula
C26H28F3N5O3S
Molecular Weight
547.603
Canonical SMILES
FC(F)(F)S(=O)(=O)NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1
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InChI
InChI=1S/C26H28F3N5O3S/c27-26(28,29)38(36,37)34-24(35)21-13-11-19(12-14-21)17-31-25-32-22(20-9-5-2-6-10-20)15-23(33-25)30-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,34,35)(H2,30,31,32,33)/t19-,21-
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InChIKey
UCPFVTBNZFWMBT-XUTJKUGGSA-N
Physicochemical Property
logP
4.9398
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
113.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
38

"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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ChEMBL ID
CHEMBL3361191
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: PT02021, Transitional endoplasmic reticulum ATPase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 264 nM
   TI
   LI
   LO
   TS