ALECTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01ED03
UNII LIJ4CT1Z3Y
EPA CompTox DTXSID50154840

Structure

InChI Key KDGFLJKFZUIJMX-UHFFFAOYSA-N
Smiles CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34N4O2
Molecular Weight 482.63
AlogP 4.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase SRPK family
- 195 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - - - 79
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 4.8-39.8 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 0.59-207 - - -
Unclassified protein
- 2-207 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
9-872 0.59-207 - - 79
Mus musculus
- 32.3-132 - - -

Cross References

Resources Reference
ChEBI 90936
ChEMBL CHEMBL1738797
DrugBank DB11363
DrugCentral 4937
FDA SRS LIJ4CT1Z3Y
Guide to Pharmacology 7739
PDB EMH
PharmGKB PA166160050
SureChEMBL SCHEMBL896753
ZINC ZINC000066166864
CONTENTS