ID: ALA2270659
Chembl Id: CHEMBL2270659
Cas Number: 380304-39-2
PubChem CID: 11831530
Max Phase: Preclinical
Molecular Formula: C11H13FN2O3
Molecular Weight: 240.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC1(CO)CO/C(=N\c2ccccc2F)N1
Standard InChI: InChI=1S/C11H13FN2O3/c12-8-3-1-2-4-9(8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)
Standard InChI Key: SIMCYXYXEVCBJJ-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 240.23 | Molecular Weight (Monoisotopic): 240.0910 | AlogP: 0.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.07 | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -0.42 |
| 1. Qian X, Liu Z, Li Z, Li Z, Song G.. (2001) Synthesis and quantitative structure-activity relationships of fluorine-containing 4,4-dihydroxylmethyl-2-aryliminooxazo(thiazo)lidines as trehalase inhibitors., 49 (11): [PMID:11714317] [10.1021/jf010632k] |
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