| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286822
Max Phase: Preclinical
Molecular Formula: C19H22O6
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]12
Standard InChI: InChI=1S/C19H22O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h7,10,13-14,16H,1,4,6,8H2,2-3,5H3/t10-,13+,14-,16-,19+/m0/s1
Standard InChI Key: KYTKEOOPALLADL-VJEJJEIOSA-N
Associated Targets(non-human)
Dihydroorotate dehydrogenase (fumarate) 195 Activities
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: 346.38 | Molecular Weight (Monoisotopic): 346.1416 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: 3.27 |
References
| 1. Chibli LA, Schmidt TJ, Nonato MC, Calil FA, Da Costa FB.. (2018) Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase., 157 [PMID:30145372] [10.1016/j.ejmech.2018.08.033] |
Source
Source(1):