Details
| Stereochemistry | ABSOLUTE |
| Molecular Formula | C30H27ClFN5O3.ClH |
| Molecular Weight | 596.479 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 1 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
Cl.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=NVWJPQQXBPWOOA-PLXRJBJVSA-N
InChI=1S/C30H27ClFN5O3.ClH/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);1H/b37-27+;/t24-;/m1./s1
| Molecular Formula | ClH |
| Molecular Weight | 36.461 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| 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 | Condition | Potency |
|---|---|---|---|
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
| Value | Dose | Co-administered | Analyte | Population |
|---|---|---|---|---|
5628.2 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/30196106/ |
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 EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/30196106/ |
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 EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/30196106/ |
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 EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/30196106/ |
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
| Value | Dose | Co-administered | Analyte | Population |
|---|---|---|---|---|
0.5% EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/29321587/ |
unknown, unknown |
EPERTINIB plasma | Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN |
PubMed
| Title | Date | PubMed |
|---|---|---|
| An extended phase Ib study of epertinib, an orally active reversible dual EGFR/HER2 tyrosine kinase inhibitor, in patients with solid tumours. | 2018-11 |
|
| Distribution analysis of epertinib in brain metastasis of HER2-positive breast cancer by imaging mass spectrometry and prospect for antitumor activity. | 2018-01-10 |
|
| Phase 1 dose-escalation study of S-222611, an oral reversible dual tyrosine kinase inhibitor of EGFR and HER2, in patients with solid tumours. | 2015-01 |
|
| Preclinical antitumor activity of S-222611, an oral reversible tyrosine kinase inhibitor of epidermal growth factor receptor and human epidermal growth factor receptor 2. | 2014-08 |
| Substance Class |
Chemical
Created
by
admin
on
Edited
Wed Apr 02 19:47:09 GMT 2025
by
admin
on
Wed Apr 02 19:47:09 GMT 2025
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| Record UNII |
4AY733DL3Q
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| Record Status |
Validated (UNII)
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| Record Version |
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2071195-74-7
Created by
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4AY733DL3Q
Created by
admin on Wed Apr 02 19:47:09 GMT 2025 , Edited by admin on Wed Apr 02 19:47:09 GMT 2025
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139290994
Created by
admin on Wed Apr 02 19:47:09 GMT 2025 , Edited by admin on Wed Apr 02 19:47:09 GMT 2025
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ACTIVE MOIETY |
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