NERATINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EH02
UNII JJH94R3PWB
EPA CompTox DTXSID70220132

Structure

InChI Key JWNPDZNEKVCWMY-VQHVLOKHSA-N
Smiles CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29ClN6O3
Molecular Weight 557.05
AlogP 5.93
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 112.4
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed PubMed FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 140 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 220 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 340 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 820 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- - 850 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase unique family
- - 940 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 290 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 250-250 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- 274 250 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase GCN2 subfamily
- - 96 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family STE protein kinase MEKK2
- - 130-450 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 130-450 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 0.65-220 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - 29-330 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MST subfamily
- - 58-270 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- - 79-210 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 13-66 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase YSK subfamily
- - 6.5-12 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 14-530 - -
Enzyme Kinase Protein Kinase STE protein kinase group
- - 0.65-220 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 680 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 190-400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- - 550 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
2-690 0.02-130 0.37-27 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - 510-590 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 670 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 85-820 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - 160 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 390 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 858.2 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase LZK subfamily
- - 740 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-690 0.02-858.2 1.1-250 6.3
Mus musculus
- 3.5-180 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736
Protein: Receptor protein-tyrosine kinase erbB-4
Description: Receptor tyrosine-protein kinase erbB-4
Organism : Homo sapiens
Q15303 ENSG00000178568

Related Entries

Cross References

Resources Reference
ChEBI 61397
ChEMBL CHEMBL180022
DrugBank DB11828
DrugCentral 5252
FDA SRS JJH94R3PWB
Guide to Pharmacology 5686
PubChem 9915743
SureChEMBL SCHEMBL571762
ZINC ZINC000003916214
CONTENTS