| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203201
Max Phase: Preclinical
Molecular Formula: C26H31N7O3
Molecular Weight: 489.58
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
Standard InChI: InChI=1S/C26H31N7O3/c1-31(2)11-10-27-25(34)30-23-7-5-18(15-29-23)17-4-6-21-20(14-17)24-22(16-28-21)32(3)26(35)33(24)19-8-12-36-13-9-19/h4-7,14-16,19H,8-13H2,1-3H3,(H2,27,29,30,34)
Standard InChI Key: CDDXEJNRKQHBMI-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: 489.58 | Molecular Weight (Monoisotopic): 489.2488 | AlogP: 2.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.31 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 8.51 | CX LogP: 1.52 | CX LogD: 0.39 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -1.40 |
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):