General Information of the Compound
Compound ID
CP0389414
Compound Name
CHEMBL3361211
    Show/Hide
Formula
C27H31N5O2
Molecular Weight
457.578
Canonical SMILES
CC(=O)c1cccc(c1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1
    Show/Hide
InChI
InChI=1S/C27H31N5O2/c1-18(33)22-8-5-9-23(14-22)24-15-25(29-16-19-6-3-2-4-7-19)32-27(31-24)30-17-20-10-12-21(13-11-20)26(28)34/h2-9,14-15,20-21H,10-13,16-17H2,1H3,(H2,28,34)(H2,29,30,31,32)/t20-,21-
    Show/Hide
InChIKey
LMCROPORCNMTHB-MEMLXQNLSA-N
Physicochemical Property
logP
4.6619
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
110
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
34

"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
CHEMBL3361211
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 = 87 nM
   TI
   LI
   LO
   TS