| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277619
Max Phase: Preclinical
Molecular Formula: C23H24F3N5O
Molecular Weight: 443.47
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
Standard InChI: InChI=1S/C23H24F3N5O/c1-30-10-12-31(13-11-30)21-7-6-17(15-19(21)23(24,25)26)28-22-27-9-8-20(29-22)16-4-3-5-18(14-16)32-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
Standard InChI Key: RGKSOFASRNLNSU-UHFFFAOYSA-N
Associated Targets(Human)
CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)
Associated Targets(non-human)
pknB Serine/threonine-protein kinase pknB (356 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 443.47 | Molecular Weight (Monoisotopic): 443.1933 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.66 | CX LogP: 4.88 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.52 |
References
| 1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R.. (2021) Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry., 12 (2.0): [PMID:35035774] [10.1021/acsmedchemlett.0c00580] |
Source
Source(1):