EPERTINIB

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 Search

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

CNS Activity

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Epidermal growth factor receptor 45 Target ID: P00533\|\|\|Q9GZX1 Gene ID: 1956.0 Gene Symbol: EGFR Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/24837299	Inhibitor 8228	1.48 nM [IC50]
Receptor tyrosine-protein kinase erbB-2 5 Target ID: P04626 Gene ID: 2064.0 Gene Symbol: ERBB2 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/24837299	Inhibitor 8228	7.15 nM [IC50]
Receptor tyrosine-protein kinase erbB-4 4 Target ID: Q15303 Gene ID: 2066.0 Gene Symbol: ERBB4 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/24837299	Inhibitor 8228	2.49 nM [IC50]

PubMed

Title	Date	PubMed
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	24837299
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	25434923
Distribution analysis of epertinib in brain metastasis of HER2-positive breast cancer by imaging mass spectrometry and prospect for antitumor activity.	2018 Jan 10	29321587

Substance Class	Chemical Created by `admin` on `Thu Jul 06 22:07:11 UTC 2023` Edited by `admin` on `Thu Jul 06 22:07:11 UTC 2023`
Record UNII	60OIK33ZQR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

EPERTINIB

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