ID: ALA2270891
Chembl Id: CHEMBL2270891
PubChem CID: 11130096
Max Phase: Preclinical
Molecular Formula: C11H11F3N2O2S
Molecular Weight: 292.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC1(CO)CS/C(=N\c2ccc(F)c(F)c2F)N1
Standard InChI: InChI=1S/C11H11F3N2O2S/c12-6-1-2-7(9(14)8(6)13)15-10-16-11(3-17,4-18)5-19-10/h1-2,17-18H,3-5H2,(H,15,16)
Standard InChI Key: PLVDAABQUWKALT-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: 292.28 | Molecular Weight (Monoisotopic): 292.0493 | AlogP: 1.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.06 | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.00 |
| 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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