| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4643731
Max Phase: Preclinical
Molecular Formula: C18H19N7
Molecular Weight: 333.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CC1CCCC1
Standard InChI: InChI=1S/C18H19N7/c19-16-14-15(13-7-12-5-6-20-17(12)21-8-13)24-25(18(14)23-10-22-16)9-11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H,20,21)(H2,19,22,23)
Standard InChI Key: FGSRTHVOVDORBH-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: 333.40 | Molecular Weight (Monoisotopic): 333.1702 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.83 |
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):