ID: ALA4859216
Chembl Id: CHEMBL4859216
PubChem CID: 164617006
Max Phase: Preclinical
Molecular Formula: C19H22N2O4
Molecular Weight: 342.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NC(=O)Nc2cccc3c2CCC3)cc(OC)c1OC
Standard InChI: InChI=1S/C19H22N2O4/c1-23-16-10-13(11-17(24-2)18(16)25-3)20-19(22)21-15-9-5-7-12-6-4-8-14(12)15/h5,7,9-11H,4,6,8H2,1-3H3,(H2,20,21,22)
Standard InChI Key: WRDTUUYLKZFCIP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 342.40 | Molecular Weight (Monoisotopic): 342.1580 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.46 | CX Basic pKa: ┄ | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.07 |
| 1. Lawson C, Ahmed Alta TB, Moschou G, Skamnaki V, Solovou TGA, Topham C, Hayes J, Snape TJ.. (2021) Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma., 225 [PMID:34391032] [10.1016/j.ejmech.2021.113751] |
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