| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4635949
Max Phase: Preclinical
Molecular Formula: C19H21N7O
Molecular Weight: 363.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1ncc2c(-c3ccc4oc(N)nc4c3)nn(CC3CCCC3)c2n1
Standard InChI: InChI=1S/C19H21N7O/c1-21-19-22-9-13-16(12-6-7-15-14(8-12)23-18(20)27-15)25-26(17(13)24-19)10-11-4-2-3-5-11/h6-9,11H,2-5,10H2,1H3,(H2,20,23)(H,21,22,24)
Standard InChI Key: FISFNPZVHXHFGT-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: 363.43 | Molecular Weight (Monoisotopic): 363.1808 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 3.69 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.22 |
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):