| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195925
Max Phase: Preclinical
Molecular Formula: C27H30N6O3
Molecular Weight: 486.58
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5C[C@@H]6C[C@H]5CN6C)cc4)cc3c21
Standard InChI: InChI=1S/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/t20-,21-/m0/s1
Standard InChI Key: PANDOWPAZCJFFR-SFTDATJTSA-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: 486.58 | Molecular Weight (Monoisotopic): 486.2379 | AlogP: 3.12 | #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: 13.35 | CX Basic pKa: 7.54 | CX LogP: 2.20 | CX LogD: 1.83 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.04 |
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):