ID: ALA206628
Chembl Id: CHEMBL206628
PubChem CID: 44410722
Max Phase: Preclinical
Molecular Formula: C6H11F2NO2
Molecular Weight: 167.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1NC[C@H](O)[C@@H](O)C1(F)F
Standard InChI: InChI=1S/C6H11F2NO2/c1-3-6(7,8)5(11)4(10)2-9-3/h3-5,9-11H,2H2,1H3/t3-,4+,5-/m1/s1
Standard InChI Key: PPFKZUHHAXUCRZ-MROZADKFSA-N
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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: 167.15 | Molecular Weight (Monoisotopic): 167.0758 | AlogP: -0.66 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 6.04 | CX LogP: -0.51 | CX LogD: -0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.45 | Np Likeness Score: 1.16 |
| 1. Wang RW, Qiu XL, Bols M, Ortega-Caballero F, Qing FL.. (2006) Synthesis and biological evaluation of glycosidase inhibitors: gem-difluoromethylenated nojirimycin analogues., 49 (10): [PMID:16686540] [10.1021/jm060066q] |
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