ID: ALA1230762
Chembl Id: CHEMBL1230762
Cas Number: 541-50-4
PubChem CID: 96
Max Phase: Unknown
Molecular Formula: C4H6O3
Molecular Weight: 102.09
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): Aluminium acetoacetate
Canonical SMILES: CC(=O)CC(=O)O
Standard InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
Standard InChI Key: WDJHALXBUFZDSR-UHFFFAOYSA-N
ALA1230762
Lithium acetoacetate| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | 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: 102.09 | Molecular Weight (Monoisotopic): 102.0317 | AlogP: 0.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.02 | CX Basic pKa: ┄ | CX LogP: 0.00 | CX LogD: -3.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.50 | Np Likeness Score: 0.90 |
| 1. Bröer S, Rahman B, Pellegri G, Pellerin L, Martin JL, Verleysdonk S, Hamprecht B, Magistretti PJ.. (1997) Comparison of lactate transport in astroglial cells and monocarboxylate transporter 1 (MCT 1) expressing Xenopus laevis oocytes. Expression of two different monocarboxylate transporters in astroglial cells and neurons., 272 (1): [PMID:9374487] [10.1074/jbc.272.48.30096] |
| 2. Bröer S, Bröer A, Schneider HP, Stegen C, Halestrap AP, Deitmer JW.. (1999) Characterization of the high-affinity monocarboxylate transporter MCT2 in Xenopus laevis oocytes., 341 (1): [PMID:10417314] [10.1042/0264-6021:3410529] |
| 3. Bröer S, Schneider HP, Bröer A, Rahman B, Hamprecht B, Deitmer JW.. (1998) Characterization of the monocarboxylate transporter 1 expressed in Xenopus laevis oocytes by changes in cytosolic pH., 333 (1): [PMID:9639576] [10.1042/bj3330167] |
| 4. Manning Fox JE, Meredith D, Halestrap AP.. (2000) Characterisation of human monocarboxylate transporter 4 substantiates its role in lactic acid efflux from skeletal muscle., 529 (1): [PMID:11101640] [10.1111/j.1469-7793.2000.00285.x] |
| 5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
| 6. Pathirage R, Favrot L, Petit C, Yamsek M, Singh S, Mallareddy JR, Rana S, Natarajan A, Ronning DR.. (2023) Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding., 14 (5): [PMID:37252106] [10.1039/d3md00058c] |
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