ID: ALA5191914
Chembl Id: CHEMBL5191914
PubChem CID: 168284896
Max Phase: Preclinical
Molecular Formula: C26H32N6O3
Molecular Weight: 476.58
Associated Items:
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N(C)CCN(C)C)cc4)cc3c21
Standard InChI: InChI=1S/C26H32N6O3/c1-29(2)12-13-30(3)25(33)28-20-9-6-18(7-10-20)19-8-11-22-21(16-19)24-23(17-27-22)31(4)26(34)32(24)14-15-35-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,33)
Standard InChI Key: MUJKEIRJDYAFJJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 476.58 | Molecular Weight (Monoisotopic): 476.2536 | AlogP: 3.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.40 | CX Basic pKa: 8.46 | CX LogP: 2.36 | CX LogD: 1.27 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.47 |
| 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(1):
