| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181690
Max Phase: Preclinical
Molecular Formula: C25H28ClFN6O3
Molecular Weight: 514.99
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4Cl)cc3c21
Standard InChI: InChI=1S/C25H28ClFN6O3/c1-31(2)10-9-28-24(34)30-19-8-6-16(21(26)22(19)27)15-5-7-18-17(13-15)23-20(14-29-18)32(3)25(35)33(23)11-12-36-4/h5-8,13-14H,9-12H2,1-4H3,(H2,28,30,34)
Standard InChI Key: FBDHUCLNFFDHTL-UHFFFAOYSA-N
Associated Targets(Human)
ATM Tchem 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: 514.99 | Molecular Weight (Monoisotopic): 514.1895 | AlogP: 3.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.42 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 8.51 | CX LogP: 2.89 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.63 |
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):