| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199423
Max Phase: Preclinical
Molecular Formula: C26H30N6O3
Molecular Weight: 474.57
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCNCC5)cc4)cc3c21
Standard InChI: InChI=1S/C26H30N6O3/c1-31-23-16-28-22-8-5-18(15-21(22)24(23)32(26(31)34)13-14-35-2)17-3-6-19(7-4-17)29-25(33)30-20-9-11-27-12-10-20/h3-8,15-16,20,27H,9-14H2,1-2H3,(H2,29,30,33)
Standard InChI Key: COCMFVGIJCRLST-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: 474.57 | Molecular Weight (Monoisotopic): 474.2379 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.21 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 10.03 | CX LogP: 1.76 | CX LogD: -0.77 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.28 |
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):