General Information of the Compound
Compound ID
CP0389440
Compound Name
CHEMBL3361221
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Formula
C27H33N5O2
Molecular Weight
459.594
Canonical SMILES
CCOc1ccc(cc1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1
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InChI
InChI=1S/C27H33N5O2/c1-2-34-23-14-12-21(13-15-23)24-16-25(29-17-19-6-4-3-5-7-19)32-27(31-24)30-18-20-8-10-22(11-9-20)26(28)33/h3-7,12-16,20,22H,2,8-11,17-18H2,1H3,(H2,28,33)(H2,29,30,31,32)/t20-,22-
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InChIKey
MJAIJUWZMLMFNR-AQYVVDRMSA-N
Physicochemical Property
logP
4.858
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
102.16
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).

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ChEMBL ID
CHEMBL3361221
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 = 246 nM
   TI
   LI
   LO
   TS