NERATINIB

Search structure
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01EH02
UNII: JJH94R3PWB

Structure
InChI Key JWNPDZNEKVCWMY-VQHVLOKHSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor PubMed PubMed FDA
Primary Target
erb-b2 receptor tyrosine kinase 2
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase MAST family
- - 5500 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 4100 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase YANK family
- - 6400 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - 5700 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase MELK subfamily
- - 1600 - -
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 CAMK1 family
- - 140 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 1100 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 1100 - -
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 RSKb family CAMK protein kinase RSKb subfamily
- - 4100 - -
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 CK1 protein kinase CK1-g
- - 7800 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 290 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- - 5100 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 2300 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 1500 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - 2500 - -
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 Other protein kinase Nek1
- - 2400 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- 274 2400 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF4 family
- - 4500 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase GCN2 subfamily
- - 96 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 5300 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family Other protein kinase WEE1
- - 1300 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - 1300 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family STE protein kinase MEKK2
- - 130 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 130 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 1 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - 140 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MST subfamily
- - 270 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- - 210 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKB subfamily
- - 7500 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 13 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 4200 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase YSK subfamily
- - 12 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 14 - -
Enzyme Kinase Protein Kinase STE protein kinase group
- - 1 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 2300 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase LZK subfamily
- - 740 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 1500 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 6000-7100 - -
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 - -
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 0-10117 0-27 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - 1900 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - 510 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- - 3000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 2000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 2000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - 4000-6700 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 3100-6400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 120 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- - 5100 - -
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
- - 3000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 858 - -
Enzyme
2-690 0-10117 0-27 -
Membrane receptor
- - 2800 - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 25000 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 23000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Hemangiosarcoma 2 D006394 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 1 D015464 ClinicalTrials
Carcinoma 1 D002277 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 698387-09-6
ChEBI 61397
ChEMBL CHEMBL180022
DrugBank DB11828
DrugCentral 5252
EPA CompTox DTXSID70220132
FDA SRS JJH94R3PWB
Guide to Pharmacology 5686
PubChem 9915743
SureChEMBL SCHEMBL571762
ZINC ZINC000003916214
CONTENTS