| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643647
Max Phase: Preclinical
Molecular Formula: C23H27N7O3S2
Molecular Weight: 513.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCN(Cc2csc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nc23)CC1
Standard InChI: InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)14-16-15-34-21-20(16)25-22(26-23(21)29-9-11-33-12-10-29)17-3-2-4-19-18(17)13-24-27-19/h2-4,13,15H,5-12,14H2,1H3,(H,24,27)
Standard InChI Key: QRIGTEGIVLMKRX-UHFFFAOYSA-N
Associated Targets(Human)
U-87 MG (3946 Activities)
T98 (33 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 513.65 | Molecular Weight (Monoisotopic): 513.1617 | AlogP: 2.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 6.05 | CX LogP: 2.28 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -2.11 |
References
| 1. Valero T, Baillache DJ, Fraser C, Myers SH, Unciti-Broceta A.. (2020) Pyrazolopyrimide library screening in glioma cells discovers highly potent antiproliferative leads that target the PI3K/mTOR pathway., 28 (1): [PMID:31787462] [10.1016/j.bmc.2019.115215] |
Source
Source(1):