| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198342
Max Phase: Preclinical
Molecular Formula: C26H28F2N6O3
Molecular Weight: 510.55
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)(F)C5)cc4)cc3c21
Standard InChI: InChI=1S/C26H28F2N6O3/c1-32-22-14-30-21-8-5-18(13-20(21)23(22)34(25(32)36)11-12-37-2)17-3-6-19(7-4-17)31-24(35)29-9-10-33-15-26(27,28)16-33/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,29,31,35)
Standard InChI Key: FZXAMCJHGDJPPM-UHFFFAOYSA-N
Associated Targets(Human)
Serine-protein kinase ATM 4198 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: 510.55 | Molecular Weight (Monoisotopic): 510.2191 | AlogP: 3.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 3.07 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.43 |
References
| 1. Dimitrov T, Anli C, Moschopoulou AA, Kronenberger T, Kudolo M, Geibel C, Schwalm MP, Knapp S, Zender L, Forster M, Laufer S.. (2022) Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity., 235 [PMID:35325634] [10.1016/j.ejmech.2022.114234] |
Source
Source(1):