Name And Identifier
ID: ALA1766763
Max Phase: Preclinical
Molecular Formula: C17H18N4O
Molecular Weight: 294.36
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| IC50 | 3 |
| Assay Summary | Count |
|---|---|
| B-Binding | 3 |
Properties
| Molecular Weight: 294.36 | Molecular Weight (Monoisotopic): 294.1481 |
| AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.90 | Molecular Species: NEUTRAL |
| HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 |
| HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 |
| CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 |
| QED Weighted: 0.91 | Np Likeness Score: -0.83 |
References
| 1. Charrier JD, Durrant SJ, Golec JM, Kay DP, Knegtel RM, MacCormick S, Mortimore M, O'Donnell ME, Pinder JL, Reaper PM, Rutherford AP, Wang PS, Young SC, Pollard JR.. (2011) . Discovery of potent and selective inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase as potential anticancer agents., 54 (7): [PMID:21413798] |
Source
Source(1):