ID: ALA41028
Chembl Id: CHEMBL41028
Max Phase: Preclinical
Molecular Formula: C4H4O6
Molecular Weight: 148.07
Molecule Type: Small molecule
Associated Items:
Synonyms: 2,3-Dihydroxyfumaric Acid
Canonical SMILES: O=C(O)/C(O)=C(\O)C(=O)O
Standard InChI: InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+
Standard InChI Key: BZCOSCNPHJNQBP-OWOJBTEDSA-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 |
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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: 148.07 | Molecular Weight (Monoisotopic): 148.0008 | AlogP: -0.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.26 | CX Basic pKa: ┄ | CX LogP: -1.08 | CX LogD: -8.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.31 | Np Likeness Score: 0.43 |
| 1. Gerrard JA, Prince MJ, Abell AD.. (2000) Kinetic characterisation of ene-diol-based inhibitors of alpha-amylase., 10 (14): [PMID:10915054] [10.1016/s0960-894x(00)00288-2] |
| 2. Sechi M, Innocenti A, Pala N, Rogolino D, Carcelli M, Scozzafava A, Supuran CT.. (2012) Inhibition of α-class cytosolic human carbonic anhydrases I, II, IX and XII, and β-class fungal enzymes by carboxylic acids and their derivatives: new isoform-I selective nanomolar inhibitors., 22 (18): [PMID:22901388] [10.1016/j.bmcl.2012.07.094] |
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