| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281676
Max Phase: Preclinical
Molecular Formula: C20H17F3N6O2
Molecular Weight: 430.39
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(-c2ccco2)n[nH]1)N1CCC[C@H](n2nnc3cc(C(F)(F)F)ccc32)C1
Standard InChI: InChI=1S/C20H17F3N6O2/c21-20(22,23)12-5-6-17-14(9-12)26-27-29(17)13-3-1-7-28(11-13)19(30)16-10-15(24-25-16)18-4-2-8-31-18/h2,4-6,8-10,13H,1,3,7,11H2,(H,24,25)/t13-/m0/s1
Standard InChI Key: VWWFNJBXTDFVAJ-ZDUSSCGKSA-N
Associated Targets(Human)
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 430.39 | Molecular Weight (Monoisotopic): 430.1365 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 0.68 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -2.37 |
References
| 1. Willems HMG, Edwards S, Boffey HK, Chawner SJ, Green C, Romero T, Winpenny D, Skidmore J, Clarke JH, Andrews SP.. (2023) Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor., 14 (5): [PMID:37252102] [10.1039/d3md00039g] |
Source
Source(1):