| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293596
Max Phase: Preclinical
Molecular Formula: C21H21F3N4O
Molecular Weight: 402.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccccc1COc1cncc(-c2cnn(C3CCNCC3)c2)c1
Standard InChI: InChI=1S/C21H21F3N4O/c22-21(23,24)20-4-2-1-3-15(20)14-29-19-9-16(10-26-12-19)17-11-27-28(13-17)18-5-7-25-8-6-18/h1-4,9-13,18,25H,5-8,14H2
Standard InChI Key: CUBXWMQDHLVNFN-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 180 Activities
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: 402.42 | Molecular Weight (Monoisotopic): 402.1667 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.97 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.12 | CX LogP: 2.92 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.30 |
References
| 1. Lim JW, Kim SK, Choi SY, Kim DH, Gadhe CG, Lee HN, Kim HJ, Kim J, Cho SJ, Hwang H, Seong J, Jeong KS, Lee JY, Lim SM, Lee JW, Pae AN.. (2018) Identification of crizotinib derivatives as potent SHIP2 inhibitors for the treatment of Alzheimer's disease., 157 [PMID:30103190] [10.1016/j.ejmech.2018.07.071] |
Source
Source(1):