ID: ALA3218190
Chembl Id: CHEMBL3218190
PubChem CID: 82709780
Max Phase: Preclinical
Molecular Formula: C14H15NO3
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(CNOCc2ccccc2)cc1O
Standard InChI: InChI=1S/C14H15NO3/c16-13-7-6-12(8-14(13)17)9-15-18-10-11-4-2-1-3-5-11/h1-8,15-17H,9-10H2
Standard InChI Key: MPCPVXWFEIXUNW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 245.28 | Molecular Weight (Monoisotopic): 245.1052 | AlogP: 2.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.25 | CX Basic pKa: 4.16 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: 0.19 |
| 1. Sacco E, Abraham SJ, Palmioli A, Damore G, Bargna A, Mazzoleni E, Gaponenko V, Vanoni M, Peri F. (2011) Binding properties and biological characterization of new sugar-derived Ras ligands, 2 (5): [10.1039/C0MD00264J] |
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