ID: ALA2270662
Chembl Id: CHEMBL2270662
PubChem CID: 2732778
Max Phase: Preclinical
Molecular Formula: C11H13FN2O2S
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC1(CO)CS/C(=N\c2ccc(F)cc2)N1
Standard InChI: InChI=1S/C11H13FN2O2S/c12-8-1-3-9(4-2-8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)
Standard InChI Key: LYNRMQUJSNJVLH-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: 256.30 | Molecular Weight (Monoisotopic): 256.0682 | AlogP: 0.87 | #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: 5.19 | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.93 |
| 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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