ID: ALA5209108
Chembl Id: CHEMBL5209108
PubChem CID: 163289553
Max Phase: Preclinical
Molecular Formula: C31H38N6O5
Molecular Weight: 574.68
Associated Items:
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc3c21
Standard InChI: InChI=1S/C31H38N6O5/c1-31(2,3)42-30(40)36-14-12-23(13-15-36)34-28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)29(39)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H2,33,34,38)
Standard InChI Key: CNSXYQFNXGFLJR-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: 574.68 | Molecular Weight (Monoisotopic): 574.2904 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 3.06 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.34 | Np Likeness Score: -1.43 |
| 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] |
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