| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206686
Max Phase: Preclinical
Molecular Formula: C27H31FN6O3
Molecular Weight: 506.58
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(C)c4F)cc3c21
Standard InChI: InChI=1S/C27H31FN6O3/c1-17-21(30-26(35)33-11-9-31(2)10-12-33)8-6-19(24(17)28)18-5-7-22-20(15-18)25-23(16-29-22)32(3)27(36)34(25)13-14-37-4/h5-8,15-16H,9-14H2,1-4H3,(H,30,35)
Standard InChI Key: XJNQKQLEGLIVNC-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: 506.58 | Molecular Weight (Monoisotopic): 506.2442 | AlogP: 3.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 7.01 | CX LogP: 2.85 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -1.48 |
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):