Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C25H28N8O3 |
| Molecular Weight | 488.5416 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 2 / 2 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
O=C(NC1=CC=NC=C1)NC2=CC=C(C=C2)C3=NC(=NC(=N3)N4[C@H]5CC[C@@H]4COC5)N6CCOCC6
InChI
InChIKey=WXUUCRLKXQMWRY-OYRHEFFESA-N
InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21+
| Molecular Formula | C25H28N8O3 |
| Molecular Weight | 488.5416 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 2 / 2 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
PKI-179 is an orally efficacious dual PI3K/mTOR inhibitor, possessing antineoplastic activity. The key residues involved in binding of PKI-179 were Ala-805 in PI3Kγ and Ile-2163 in mTOR as they have lost maximum accessible surface area due to binding. By inhibiting the PI3K/mTOR signaling pathway, this agent may inhibit tumor cell proliferation and survival. Evaluation of in vivo efficacy in the nude mouse model bearing MDA-361 human breast cancer tumors showed pronounced tumor growth arrest when dosed above 10 mg/Kg.
Approval Year
Targets
| Primary Target | Pharmacology | Condition | Potency |
|---|---|---|---|
Target ID: Q92569 Gene ID: 8503.0 Gene Symbol: PIK3R3 Target Organism: Homo sapiens (Human) |
74.0 nM [IC50] | ||
Target ID: P42345 Gene ID: 2475.0 Gene Symbol: MTOR Target Organism: Homo sapiens (Human) |
0.42 nM [IC50] |
Conditions
| Condition | Modality | Targets | Highest Phase | Product |
|---|---|---|---|---|
| Primary | Unknown Approved UseUnknown |
PubMed
| Title | Date | PubMed |
|---|---|---|
| Stereoselective synthesis of an active metabolite of the potent PI3 kinase inhibitor PKI-179. | 2010 Mar 5 |
|
| PKI-179: an orally efficacious dual phosphatidylinositol-3-kinase (PI3K)/mammalian target of rapamycin (mTOR) inhibitor. | 2010 Oct 1 |
|
| A structural insight into the inhibitory mechanism of an orally active PI3K/mTOR dual inhibitor, PKI-179 using computational approaches. | 2015 Nov |
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 02:31:12 GMT 2023
by
admin
on
Sat Dec 16 02:31:12 GMT 2023
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| Record UNII |
CNN7Y60164
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| Record Status |
Validated (UNII)
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| Record Version |
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DB13109
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C90291
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CNN7Y60164
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DTXSID101026048
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CHEMBL1258517
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1197160-28-3
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ACTIVE MOIETY |
