ID: ALA149910
Chembl Id: CHEMBL149910
PubChem CID: 1427549
Max Phase: Preclinical
Molecular Formula: C6H6O7
Molecular Weight: 190.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C[C@]1(C(=O)O)O[C@H]1C(=O)O
Standard InChI: InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1
Standard InChI Key: NEDLLNIZNWRDMG-DZSWIPIPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 190.11 | Molecular Weight (Monoisotopic): 190.0114 | AlogP: -1.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.43 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.23 | CX Basic pKa: ┄ | CX LogP: -0.88 | CX LogD: -9.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.47 | Np Likeness Score: 1.46 |
| 1. Dolle RE, Gribble A, Wilkes T, Kruse LI, Eggleston D, Saxty BA, Wells TN, Groot PH.. (1995) Synthesis of novel thiol-containing citric acid analogues. Kinetic evaluation of these and other potential active-site-directed and mechanism-based inhibitors of ATP citrate lyase., 38 (3): [PMID:7853346] [10.1021/jm00003a016] |
| 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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