| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289566
Max Phase: Preclinical
Molecular Formula: C25H24O12
Molecular Weight: 516.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O
Standard InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
Standard InChI Key: KRZBCHWVBQOTNZ-RDJMKVHDSA-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: 516.46 | Molecular Weight (Monoisotopic): 516.1268 | AlogP: 1.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 211.28 | Molecular Species: ACID | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.28 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: -1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 1.35 |
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):