U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C30H27ClFN5O3
Molecular Weight 560.018
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of EPERTINIB

SMILES

CC#C\C(=N/OC[C@H]1COCCN1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4

InChI

InChIKey=IBCIAMOTBDGBJN-NRLRZRKLSA-N
InChI=1S/C30H27ClFN5O3/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36)/b37-27+/t24-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H27ClFN5O3
Molecular Weight 560.018
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P00533|||Q9GZX1
Gene ID: 1956.0
Gene Symbol: EGFR
Target Organism: Homo sapiens (Human)
1.48 nM [IC50]
Target ID: P04626
Gene ID: 2064.0
Gene Symbol: ERBB2
Target Organism: Homo sapiens (Human)
7.15 nM [IC50]
Target ID: Q15303
Gene ID: 2066.0
Gene Symbol: ERBB4
Target Organism: Homo sapiens (Human)
2.49 nM [IC50]
PubMed

PubMed

TitleDatePubMed
Preclinical antitumor activity of S-222611, an oral reversible tyrosine kinase inhibitor of epidermal growth factor receptor and human epidermal growth factor receptor 2.
2014 Aug
Substance Class Chemical
Created
by admin
on Sat Dec 16 16:39:19 GMT 2023
Edited
by admin
on Sat Dec 16 16:39:19 GMT 2023
Record UNII
60OIK33ZQR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EPERTINIB
INN   WHO-DD  
INN  
Official Name English
2-BUTYN-1-ONE, 1-(4-((3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)AMINO)-6-QUINAZOLINYL)-, O-((3R)-3-MORPHOLINYLMETHYL)OXIME, (1Z)-
Systematic Name English
epertinib [INN]
Common Name English
Epertinib [WHO-DD]
Common Name English
N-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)- 6-((1Z)-N-(((3R)-MORPHOLIN-3-YL)METHOXY)BUT- 2-YNIMIDOYL)QUINAZOLIN-4-AMINE
Systematic Name English
Code System Code Type Description
SMS_ID
100000174629
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
PRIMARY
INN
10333
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
PRIMARY
FDA UNII
60OIK33ZQR
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
PRIMARY
PUBCHEM
46701811
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
PRIMARY
CAS
1831116-77-8
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
NON-SPECIFIC STEREOCHEMISTRY
NCI_THESAURUS
C166884
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
PRIMARY
CAS
908305-13-5
Created by admin on Sat Dec 16 16:39:19 GMT 2023 , Edited by admin on Sat Dec 16 16:39:19 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY