ID: ALA2165262
Chembl Id: CHEMBL2165262
PubChem CID: 71458796
Max Phase: Preclinical
Molecular Formula: C6H6F2O7
Molecular Weight: 228.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C[C@@](O)(C(=O)O)C(F)(F)C(=O)O
Standard InChI: InChI=1S/C6H6F2O7/c7-6(8,4(13)14)5(15,3(11)12)1-2(9)10/h15H,1H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m1/s1
Standard InChI Key: SQDDNXLKKRCUBM-RXMQYKEDSA-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 |
|---|
| Molecular Weight: 228.10 | Molecular Weight (Monoisotopic): 228.0082 | AlogP: -1.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.43 | CX Basic pKa: ┄ | CX LogP: -0.55 | CX LogD: -9.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: 0.24 |
| 1. Abramson HN.. (2011) The lipogenesis pathway as a cancer target., 54 (16): [PMID:21726077] [10.1021/jm2005805] |
| 2. Granchi C.. (2018) ATP citrate lyase (ACLY) inhibitors: An anti-cancer strategy at the crossroads of glucose and lipid metabolism., 157 [PMID:30195238] [10.1016/j.ejmech.2018.09.001] |
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