| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2087480
Max Phase: Preclinical
Molecular Formula: C21H29N9O3S
Molecular Weight: 487.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N)ncc1-c1cn2cc(CN3CCN(S(C)(=O)=O)CC3)nc2c(N2CCOCC2)n1
Standard InChI: InChI=1S/C21H29N9O3S/c1-15-17(11-23-21(22)24-15)18-14-29-13-16(12-27-3-5-30(6-4-27)34(2,31)32)25-19(29)20(26-18)28-7-9-33-10-8-28/h11,13-14H,3-10,12H2,1-2H3,(H2,22,23,24)
Standard InChI Key: WGBOAGRAECSQOH-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha/p85-alpha 2589 Activities
Serine/threonine-protein kinase AKT 9192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NUAK family SNF1-like kinase 1 1769 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase B-raf 11587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Casein kinase I alpha 2581 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Epidermal growth factor receptor erbB1 33727 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Focal adhesion kinase 1 4730 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast growth factor receptor 1 9149 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase receptor FLT3 13481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Insulin-like growth factor I receptor 8605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Insulin receptor 5558 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase JAK2 12915 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
c-Jun N-terminal kinase 1 5038 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Stem cell growth factor receptor 10667 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatocyte growth factor receptor 10718 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase MST1 2643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PAK 1 2601 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PIM1 9629 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PIM2 5873 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ribosomal protein S6 kinase alpha 1 2796 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase Sgk1 2343 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 487.59 | Molecular Weight (Monoisotopic): 487.2114 | AlogP: -0.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.08 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.76 | CX LogP: -1.29 | CX LogD: -1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.94 |
References
| 1. Martínez González S, Hernández AI, Varela C, Rodríguez-Arístegui S, Lorenzo M, Rodríguez A, Rivero V, Martín JI, Saluste CG, Ramos-Lima F, Cendón E, Cebrián D, Aguirre E, Gomez-Casero E, Albarrán M, Alfonso P, García-Serelde B, Oyarzabal J, Rabal O, Mulero F, Gonzalez-Granda T, Link W, Fominaya J, Barbacid M, Bischoff JR, Pizcueta P, Pastor J.. (2012) Identification of ETP-46321, a potent and orally bioavailable PI3K α, δ inhibitor., 22 (10): [PMID:22520259] [10.1016/j.bmcl.2012.03.090] |
Source
Source(1):