| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206081
Max Phase: Preclinical
Molecular Formula: C27H32N6O3
Molecular Weight: 488.59
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C(=O)Nc2ccc(-c3ccc4ncc5c(c4c3)n(CCOC)c(=O)n5C)cc2)CC1
Standard InChI: InChI=1S/C27H32N6O3/c1-4-31-11-13-32(14-12-31)26(34)29-21-8-5-19(6-9-21)20-7-10-23-22(17-20)25-24(18-28-23)30(2)27(35)33(25)15-16-36-3/h5-10,17-18H,4,11-16H2,1-3H3,(H,29,34)
Standard InChI Key: GBCMYEPFEONXTP-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: 488.59 | Molecular Weight (Monoisotopic): 488.2536 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| 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: 7.28 | CX LogP: 2.55 | CX LogD: 2.30 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -1.58 |
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):