ID: ALA4863134
Chembl Id: CHEMBL4863134
PubChem CID: 164624865
Max Phase: Preclinical
Molecular Formula: C18H21N3O6
Molecular Weight: 375.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(N(C)C(=O)N(C)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H21N3O6/c1-19(12-7-6-8-13(9-12)21(23)24)18(22)20(2)14-10-15(25-3)17(27-5)16(11-14)26-4/h6-11H,1-5H3
Standard InChI Key: WQBWXNPKYPRAQM-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: 375.38 | Molecular Weight (Monoisotopic): 375.1430 | AlogP: 3.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -0.91 |
| 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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