Details
Stereochemistry | ABSOLUTE |
Molecular Formula | C23H30N8O3S |
Molecular Weight | 498.601 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 1 / 1 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
C[C@H](O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C4=CN=C(N)N=C4)N5CCOCC5)CC1
InChI
InChIKey=YOVVNQKCSKSHKT-HNNXBMFYSA-N
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
Molecular Formula | C23H30N8O3S |
Molecular Weight | 498.601 |
Charge | 0 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 1 / 1 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |
DescriptionSources: https://www.ncbi.nlm.nih.gov/pubmed/21981714Curator's Comment: Description was created based on several sources, including http://www.pharmacodia.com/yaodu/html/v1/chemicals/1772c976b13a8c7b23be3976965dd543.html
http://adisinsight.springer.com/drugs/800030889
Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714
Curator's Comment: Description was created based on several sources, including http://www.pharmacodia.com/yaodu/html/v1/chemicals/1772c976b13a8c7b23be3976965dd543.html
http://adisinsight.springer.com/drugs/800030889
Apitolisib, a dual inhibitor of mTOR and phosphatidylinositol 3-kinase (PI3K), was being developed by Roche and Genentech as an orally administered therapy of cancer. Apitolisib is a selective, potent, orally bioavailable inhibitor of Class I PI3 kinase (PI3K) and mTOR kinase (TORC1/2) with excellent pharmacokinetic and pharmaceutical properties. Apitolisib displayed excellent potency against class I PI3K isoforms (IC50 PI3K-α, β, δ and γ = 4.8, 27, 6.7 and 14 nM) and mTOR kinase (IC50 = 17 nM) and selectivity against a large panel of other kinases. Apitolisib is in phase II trials by Genentech for the treatment of breast cancer, prostate cancer, endometrium cancer, kidney cancer. However, no recent development has been reported. It is also in phase I trials by Genentech for the treatment of non-Hodgkin's lymphoma.
Originator
Approval Year
Targets
Primary Target | Pharmacology | Condition | Potency |
---|---|---|---|
Target ID: CHEMBL4005 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714 |
5.0 nM [IC50] | ||
Target ID: CHEMBL3130 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714 |
7.0 nM [IC50] | ||
Target ID: CHEMBL3267 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714 |
14.0 nM [IC50] | ||
Target ID: CHEMBL3145 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714 |
27.0 nM [IC50] | ||
Target ID: CHEMBL2842 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714 |
17.0 nM [Ki] |
Conditions
Condition | Modality | Targets | Highest Phase | Product |
---|---|---|---|---|
Primary | Unknown Approved UseUnknown |
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Primary | Unknown Approved UseUnknown |
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Primary | Unknown Approved UseUnknown |
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Primary | Unknown Approved UseUnknown |
Cmax
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
154.4 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/26787751/ |
40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered: |
APITOLISIB plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
11.1 ng/mL EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/25165011 |
2 mg single, oral dose: 2 mg route of administration: Oral experiment type: SINGLE co-administered: |
APITOLISIB plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE food status: UNKNOWN |
AUC
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
1763 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/26787751/ |
40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered: |
APITOLISIB plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
108 ng × h/mL EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/25165011 |
2 mg single, oral dose: 2 mg route of administration: Oral experiment type: SINGLE co-administered: |
APITOLISIB plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE food status: UNKNOWN |
T1/2
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
4.9 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/26787751/ |
40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered: |
APITOLISIB plasma | Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN |
|
13.1 h EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/25165011 |
2 mg single, oral dose: 2 mg route of administration: Oral experiment type: SINGLE co-administered: |
APITOLISIB plasma | Homo sapiens population: HEALTHY age: ADULT sex: FEMALE food status: UNKNOWN |
Funbound
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
42% EXPERIMENT https://www.ncbi.nlm.nih.gov/pubmed/22696419 |
APITOLISIB plasma | Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN |
PubMed
Title | Date | PubMed |
---|---|---|
Screening hospital admissions from the emergency department for occult carbon monoxide poisoning. | 1990 Jul |
|
The phosphoinositide 3-kinase pathway. | 2002 May 31 |
|
GDC-0980 is a novel class I PI3K/mTOR kinase inhibitor with robust activity in cancer models driven by the PI3K pathway. | 2011 Dec |
|
Phosphoinositide 3-kinase (PI3K) pathway alterations are associated with histologic subtypes and are predictive of sensitivity to PI3K inhibitors in lung cancer preclinical models. | 2012 Dec 15 |
|
Preclinical assessment of the absorption and disposition of the phosphatidylinositol 3-kinase/mammalian target of rapamycin inhibitor GDC-0980 and prediction of its pharmacokinetics and efficacy in human. | 2012 Sep |
Sample Use Guides
In Vivo Use Guide
Sources: https://clinicaltrials.gov/ct2/show/NCT01442090
administered orally at a 40 mg daily dose
Route of Administration:
Oral
In Vitro Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/21981714
In vitro, Apitolisib significantly inhibits cell proliferation in PC3 and MCF7 cells with IC50 of 307 nM and 255 nM, respectively.
Substance Class |
Chemical
Created
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admin
on
Edited
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1C854K1MIJ
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C1404
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C129825
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AB-129
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CHEMBL1922094
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TARGET -> INHIBITOR | |||
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TARGET -> INHIBITOR |
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ACTIVE MOIETY |
Name | Property Type | Amount | Referenced Substance | Defining | Parameters | References |
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Biological Half-life | PHARMACOKINETIC |
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ORAL ADMINISTRATION |
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