| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201821
Max Phase: Preclinical
Molecular Formula: C27H31N7O3
Molecular Weight: 501.59
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)Nc2ccc(-c3ccc4ncc5c(c4c3)n(C3CCOCC3)c(=O)n5C)cn2)CC1
Standard InChI: InChI=1S/C27H31N7O3/c1-31-9-11-33(12-10-31)26(35)30-24-6-4-19(16-29-24)18-3-5-22-21(15-18)25-23(17-28-22)32(2)27(36)34(25)20-7-13-37-14-8-20/h3-6,15-17,20H,7-14H2,1-2H3,(H,29,30,35)
Standard InChI Key: CHIVVHFCDIOXIN-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: 501.59 | Molecular Weight (Monoisotopic): 501.2488 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 6.95 | CX LogP: 1.58 | CX LogD: 1.45 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -1.27 |
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):