ID: ALA2088619
Chembl Id: CHEMBL2088619
PubChem CID: 56649411
Max Phase: Preclinical
Molecular Formula: C6H11FO5
Molecular Weight: 182.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]([18F])[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H11FO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H/t1-,2+,3-,4-,5+,6+/i7-1
Standard InChI Key: PDTJJYSBSOKEOY-SQOQKJAGSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 182.15 | Molecular Weight (Monoisotopic): 182.0591 | AlogP: -2.86 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 101.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.22 | CX Basic pKa: ┄ | CX LogP: -2.89 | CX LogD: -2.89 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.28 | Np Likeness Score: 0.55 |
| 1. Carroll L, Perumal M, Vasdev N, Robins E, Aboagye EO.. (2012) Radiosynthesis and in vivo tumor uptake of 2-deoxy-2-[(18)F]fluoro-myo-inositol., 22 (19): [PMID:22944120] [10.1016/j.bmcl.2012.08.022] |
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