ID: ALA4876773
Chembl Id: CHEMBL4876773
PubChem CID: 164625987
Max Phase: Preclinical
Molecular Formula: C18H24N2O5S
Molecular Weight: 380.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(N(C)[S+]([O-])N(C)c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C18H24N2O5S/c1-19(13-7-9-15(22-3)10-8-13)26(21)20(2)14-11-16(23-4)18(25-6)17(12-14)24-5/h7-12H,1-6H3
Standard InChI Key: ZNUIPPWRPUKZPD-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: 380.47 | Molecular Weight (Monoisotopic): 380.1406 | AlogP: 2.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.98 | CX Basic pKa: ┄ | CX LogP: 1.98 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.26 |
| 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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