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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=CC=C3N=CN=C(NC4=CC=C(OCC5=CC=CC(F)=C5)C(Cl)=C4)C3=C2

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]
AUC

AUC

ValueDoseCo-administeredAnalytePopulation
5628.2 ng × h/mL
400 mg 1 times / day steady-state, oral
dose: 400 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered: TRASTUZUMAB
EPERTINIB plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: UNKNOWN
6744.8 ng × h/mL
600 mg 1 times / day steady-state, oral
dose: 600 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered: TRASTUZUMAB
EPERTINIB plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: UNKNOWN
8518 ng × h/mL
800 mg 1 times / day steady-state, oral
dose: 800 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered: TRASTUZUMAB
EPERTINIB plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: UNKNOWN
2614.7 ng × h/mL
200 mg 1 times / day steady-state, oral
dose: 200 mg
route of administration: Oral
experiment type: STEADY-STATE
co-administered: TRASTUZUMAB|vinorelbine
EPERTINIB plasma
Homo sapiens
population: UNHEALTHY
age: ADULT
sex: FEMALE / MALE
food status: UNKNOWN
Funbound

Funbound

ValueDoseCo-administeredAnalytePopulation
0.5%
unknown, unknown
EPERTINIB plasma
Homo sapiens
population: UNKNOWN
age: UNKNOWN
sex: UNKNOWN
food status: UNKNOWN
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
Phase 1 dose-escalation study of S-222611, an oral reversible dual tyrosine kinase inhibitor of EGFR and HER2, in patients with solid tumours.
2015 Jan
Substance Class Chemical
Created
by admin
on Wed Apr 02 08:11:30 GMT 2025
Edited
by admin
on Wed Apr 02 08:11:30 GMT 2025
Record UNII
60OIK33ZQR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
epertinib [INN]
Preferred Name English
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 [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
S-222611
Code English
Code System Code Type Description
SMS_ID
100000174629
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
PRIMARY
INN
10333
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
PRIMARY
FDA UNII
60OIK33ZQR
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
PRIMARY
PUBCHEM
46701811
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
PRIMARY
CAS
1831116-77-8
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
NON-SPECIFIC STEREOCHEMISTRY
NCI_THESAURUS
C166884
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
PRIMARY
CAS
908305-13-5
Created by admin on Wed Apr 02 08:11:30 GMT 2025 , Edited by admin on Wed Apr 02 08:11:30 GMT 2025
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
TARGET -> INHIBITOR
IC50
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY