| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282610
Max Phase: Preclinical
Molecular Formula: C20H17BrN4O
Molecular Weight: 409.29
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(N)=O)c1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12
Standard InChI: InChI=1S/C20H17BrN4O/c1-20(2,9-17(23)26)18-14-7-8-24-11-16(14)25-19(15(18)10-22)12-3-5-13(21)6-4-12/h3-8,11H,9H2,1-2H3,(H2,23,26)
Standard InChI Key: ATWRIXADJZZHSM-UHFFFAOYSA-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: 409.29 | Molecular Weight (Monoisotopic): 408.0586 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.25 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.82 |
References
| 1. Wortmann L, Bräuer N, Holton SJ, Irlbacher H, Weiske J, Lechner C, Meier R, Karén J, Siöberg CB, Pütter V, Christ CD, Ter Laak A, Lienau P, Lesche R, Nicke B, Cheung SH, Bauser M, Haegebarth A, von Nussbaum F, Mumberg D, Lemos C.. (2021) Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A., 64 (21.0): [PMID:34699202] [10.1021/acs.jmedchem.1c01245] |
Source
Source(1):