ID: ALA5204697
Chembl Id: CHEMBL5204697
PubChem CID: 164883894
Max Phase: Preclinical
Molecular Formula: C12H15NO4
Molecular Weight: 237.25
Associated Items:
Canonical SMILES: CN1C(=O)C(CCO)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C12H15NO4/c1-13-11(16)9(4-7-14)8-17-12(13)5-2-10(15)3-6-12/h2-3,5-6,9,14H,4,7-8H2,1H3
Standard InChI Key: GWWSDNTYMAZZOF-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: | 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: 237.25 | Molecular Weight (Monoisotopic): 237.1001 | AlogP: -0.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: 1.14 |
| 1. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH.. (2022) Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space., 227 [PMID:34656041] [10.1016/j.ejmech.2021.113880] |
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