General Information of the Compound
Compound ID
CP0066933
Compound Name
1256580-46-7
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Synonyms
Alectinib
1256580-46-7
9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
9-Ethyl-6,6-Dimethyl-8-[4-(Morpholin-4-Yl)piperidin-1-Yl]-11-Oxo-6,11-Dihydro-5h-Benzo[b]carbazole-3-Carbonitrile
9-ethyl-6,6-dimethyl-
9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
AF 802
AF-802
AF802
AK170451
Alecensa
Alectinib
Alectinib (CH5424802)
C30H34N4O2
CH 5424802
CH5424802
CHEMBL1738797
LIJ4CT1Z3Y
UNII-LIJ4CT1Z3Y
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Structure
Formula
C30H34N4O2
Molecular Weight
482.628
Canonical SMILES
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
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InChI
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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InChIKey
KDGFLJKFZUIJMX-UHFFFAOYSA-N
CAS
1256580-46-7
Physicochemical Property
logP
4.77328
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
72.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 49806720
SID: 103778663
ChEMBL ID
CHEMBL1738797
DrugBank ID
DB11363
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: PT01203, ALK tyrosine kinase receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  4
1
IC50 = 0.59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.96 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 1.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 3.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000320 NCI-H3122
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.56 nM
2 IC50 = 1.9 nM
3 IC50 = 2.07 nM
4 IC50 = 5.3 nM
5 IC50 = 11.5 nM
6 IC50 = 15.2 nM
7 IC50 = 1030 nM
Clinical Information about the Compound
Drug 1 ( Alectinib )
Drug Name Alectinib
Indication
Lung cancer
Approved
Non-small-cell lung cancer
Phase 2
Target(s)
ALK tyrosine kinase receptor (ALK)
 Target Info 
Inhibitor