General Information of the Compound
Compound ID
CP0406682
Compound Name
CHEMBL3361177
    Show/Hide
Formula
C24H26N4O2
Molecular Weight
402.498
Canonical SMILES
Nc1ccc(cc1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C24H26N4O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15,25H2,(H,29,30)(H,26,27,28)/t16-,19-
    Show/Hide
InChIKey
KPLQVUMASFPJMG-RUCARUNLSA-N
Physicochemical Property
logP
4.6957
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
101.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
30

"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
Click to Show/Hide the External Link(s) of This Compound
ChEMBL ID
CHEMBL3361177
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 = 112 nM
   TI
   LI
   LO
   TS