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 CAMK protein kinase group CAMK protein kinase PHk family
- - 1711 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 514 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 1397 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase SRPK family
- 11-195 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CAMKK family Other protein kinase Meta subfamily
- - 35559 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 259 - 79
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 2-724 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 193 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - 3758 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 4.8-811 369 - -
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 - - -
Enzyme Oxidoreductase
- - 2602 - -
Enzyme Transferase
- - - - 1.245-11.43
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -13.93-0
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 1500 - - -
Unclassified protein
- 2-724 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Intestinal Neoplasms 2 D007414 ClinicalTrials
Respiratory Tract Diseases 2 D012140 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Respiratory Tract Neoplasms 2 D012142 ClinicalTrials
Digestive System Neoplasms 2 D004067 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Lymphoma, Large-Cell, Anaplastic 2 D017728 ClinicalTrials
Salivary Gland Neoplasms 2 D012468 ClinicalTrials
Brain Neoplasms 2 D001932 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Bronchial Neoplasms 2 D001984 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Hematologic Neoplasms 2 D019337 ClinicalTrials
Neuroendocrine Tumors 2 D018358 ClinicalTrials
Glioma 1 D005910 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials
Liver Diseases 1 D008107 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
PubChem 49806720
SureChEMBL SCHEMBL896753
ZINC ZINC000066166864
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