ALECTINIB

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01ED03
UNII: LIJ4CT1Z3Y

Structure
InChI Key KDGFLJKFZUIJMX-UHFFFAOYSA-N
Smile 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 TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 1-19 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 5-40 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- - - 2000-2400 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1400-1400 - - -
Unclassified protein
- 2-207 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials
Glioma 1 D005910 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 90936
ChEMBL CHEMBL1738797
DrugBank DB11363
DrugCentral 4937
EPA CompTox DTXSID50154840
FDA SRS LIJ4CT1Z3Y
Guide to Pharmacology 7739
PDB EMH
PharmGKB PA166160050
SureChEMBL SCHEMBL896753
ZINC ZINC000066166864
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