ID: ALA4862728
Chembl Id: CHEMBL4862728
PubChem CID: 164625450
Max Phase: Preclinical
Molecular Formula: C19H21N3O4
Molecular Weight: 355.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H21N3O4/c1-22-8-7-12-9-13(5-6-15(12)22)20-19(23)21-14-10-16(24-2)18(26-4)17(11-14)25-3/h5-11H,1-4H3,(H2,20,21,23)
Standard InChI Key: DZNLUKNDHXULJF-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: 355.39 | Molecular Weight (Monoisotopic): 355.1532 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.37 | CX Basic pKa: ┄ | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.04 |
| 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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