| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
2-Oxoisohexanoate
ID: ALA445647
Max Phase: Preclinical
Molecular Formula: C6H10O3
Molecular Weight: 130.14
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): 2-Oxoisohexanoate | alpha-Ketoisocaproate | alpha-Oxoisohexanoate
Synonyms from Alternative Forms(3):
Canonical SMILES: CC(C)CC(=O)C(=O)O
Standard InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Standard InChI Key: BKAJNAXTPSGJCU-UHFFFAOYSA-N
Associated Targets(Human)
Monocarboxylate transporter 4 196 Activities
Associated Targets(non-human)
Catharanthus roseus 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monocarboxylate transporter 1 151 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monocarboxylate transporter 2 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 130.14 | Molecular Weight (Monoisotopic): 130.0630 | AlogP: 0.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: -1.87 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.57 | Np Likeness Score: 0.54 |
References
| 1. Hamada H, Nakajima N, Shisa Y, Funahashi M, Nakamura K. (1994) Enantioselective reduction of ethyl 3-methyl-2-oxobutanoate by an enzymatic system from callus of catharanthus roseus, 4 (7): [10.1016/S0960-894X(01)80261-4] |
| 2. 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] |
| 3. 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] |
| 4. 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] |
| 5. 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] |
Source
Source(2):