ID: ALA2270889
Chembl Id: CHEMBL2270889
PubChem CID: 2804713
Max Phase: Preclinical
Molecular Formula: C11H12ClFN2O2S
Molecular Weight: 290.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC1(CO)CS/C(=N\c2ccc(F)c(Cl)c2)N1
Standard InChI: InChI=1S/C11H12ClFN2O2S/c12-8-3-7(1-2-9(8)13)14-10-15-11(4-16,5-17)6-18-10/h1-3,16-17H,4-6H2,(H,14,15)
Standard InChI Key: JWKQZIIXYIDCOG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 290.75 | Molecular Weight (Monoisotopic): 290.0292 | AlogP: 1.53 | #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: 4.67 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.36 |
| 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] |
Source(1):
