| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193567
Max Phase: Preclinical
Molecular Formula: C26H30N6O3
Molecular Weight: 474.57
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)cc4)cc3c21
Standard InChI: InChI=1S/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)
Standard InChI Key: YTCRJHIMZUSMBR-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: 2.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 7.01 | CX LogP: 2.19 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.46 |
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):