CERITINIB

Search structure
Trade Names:
Synonyms:
Status: Approved (2014)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01ED02
UNII: K418KG2GET

Structure
InChI Key VERWOWGGCGHDQE-UHFFFAOYSA-N
Smile Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChI
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36ClN5O3S
Molecular Weight 558.15
AlogP 6.36
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 105.24
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR ALK tyrosine kinase receptor inhibitor FDA
Primary Target
ALK receptor tyrosine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 1270 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- 2240 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase TSSK family
- 23 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 3970 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 3970 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
26-4440 0-91000 1 3700 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 1250 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
2500-3000 19-2156 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 260 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 7-320 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 610-2160 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 610-2160 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 271-3170 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 60-3143 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 400-2304 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 2-2000 - 0-230 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 560-672 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- 3050 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 3360 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 1829 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 4210 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 1250-46000 - - -
Other nuclear protein
- 26 - - -
Transcription factor
- 3250 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
89 - - - -
Unclassified protein
26-4440 41-2747 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 4 D002289 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Sarcoma 3 D012509 ClinicalTrials
Neuroblastoma 2 D009447 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Granuloma, Plasma Cell 2 D006104 ClinicalTrials
Lymphoma, Large-Cell, Anaplastic 2 D017728 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
15.95
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
12.45
General disorders and administration site conditions
12.37
Respiratory, thoracic and mediastinal disorders
10.65
Investigations
9.94
Nervous system disorders
6.62
Cardiac disorders
5.29
Metabolism and nutrition disorders
4.16
Hepatobiliary disorders
3.94
Infections and infestations
3.31
Vascular disorders
2.59
Musculoskeletal and connective tissue disorders
2.49

Cross References

Resources Reference
CAS NUMBER 1032900-25-6
ChEBI 78432
ChEMBL CHEMBL2403108
DrugBank DB09063
DrugCentral 4866
EPA CompTox DTXSID10725373
FDA SRS K418KG2GET
Guide to Pharmacology 7397
PDB 4MK
PubChem 57379345
SureChEMBL SCHEMBL1014329
ZINC ZINC000096272772
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