| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290649
Max Phase: Preclinical
Molecular Formula: C20H24O6
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(/C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23
Standard InChI: InChI=1S/C20H24O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h6-8,13-14,16,23H,9H2,1-5H3/b10-7-,11-6-/t13-,14+,16+,18-,19-,20-/m1/s1
Standard InChI Key: FNOWQNASVNSUCO-GPPYJLAZSA-N
Associated Targets(non-human)
Dihydroorotate dehydrogenase (fumarate) 195 Activities
Molecule Features
| 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 |
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: 360.41 | Molecular Weight (Monoisotopic): 360.1573 | AlogP: 2.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 2.74 |
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):