AFATINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EB03
UNII 41UD74L59M
EPA CompTox DTXSID20893451

Structure

InChI Key ULXXDDBFHOBEHA-CWDCEQMOSA-N
Smiles CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChI
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25ClFN5O3
Molecular Weight 485.95
AlogP 4.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 88.61
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PHk family
- - 470 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 970 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 360 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 79-79 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 230-870 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
7.5-30 0.01-714 0.1-6.3 - 79.4-99.7
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 340 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 220-570 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 240 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
7.5-700 0.01-920 0.25-79 0.76 67.6-99.7

Cross References

Resources Reference
ChEBI 61390
ChEMBL CHEMBL1173655
DrugBank DB08916
DrugCentral 4318
FDA SRS 41UD74L59M
Guide to Pharmacology 5667
PDB 0WM
PharmGKB PA165981154
PubChem 10184653
SureChEMBL SCHEMBL185621
ZINC ZINC000003976838
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