ID: ALA380311
Chembl Id: CHEMBL380311
PubChem CID: 11586403
Max Phase: Preclinical
Molecular Formula: C6H11F2NO3
Molecular Weight: 183.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@@H]1NC[C@@H](O)[C@@H](O)C1(F)F
Standard InChI: InChI=1S/C6H11F2NO3/c7-6(8)4(2-10)9-1-3(11)5(6)12/h3-5,9-12H,1-2H2/t3-,4+,5-/m1/s1
Standard InChI Key: QAAGRPJCHPCOIN-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: 183.15 | Molecular Weight (Monoisotopic): 183.0707 | AlogP: -1.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 5.51 | CX LogP: -1.55 | CX LogD: -1.56 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.39 | Np Likeness Score: 1.31 |
| 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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