| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200053
Max Phase: Preclinical
Molecular Formula: C26H28ClFN6O3
Molecular Weight: 527.00
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4Cl)cc3c21
Standard InChI: InChI=1S/C26H28ClFN6O3/c1-31-8-10-33(11-9-31)25(35)30-20-7-5-17(22(27)23(20)28)16-4-6-19-18(14-16)24-21(15-29-19)32(2)26(36)34(24)12-13-37-3/h4-7,14-15H,8-13H2,1-3H3,(H,30,35)
Standard InChI Key: IDDNEGNUFIOIDE-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: 527.00 | Molecular Weight (Monoisotopic): 526.1895 | AlogP: 3.77 | #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: 11.33 | CX Basic pKa: 6.95 | CX LogP: 2.94 | CX LogD: 2.81 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -1.52 |
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):