| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4287504
Max Phase: Preclinical
Molecular Formula: C27H30O15
Molecular Weight: 594.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO[C@@H]3CC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C27H30O15/c28-10-6-14(32)18-16(7-10)40-25(9-1-2-11(29)13(31)5-9)26(22(18)36)42-27-24(38)23(37)21(35)17(41-27)8-39-15-4-3-12(30)19(33)20(15)34/h1-2,5-7,12,15,17,19-21,23-24,27-35,37-38H,3-4,8H2/t12-,15+,17+,19-,20-,21+,23-,24+,27-/m0/s1
Standard InChI Key: QEHULSXFTAHZRY-KIGAITNVSA-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: 594.52 | Molecular Weight (Monoisotopic): 594.1585 | AlogP: -1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 260.20 | Molecular Species: ACID | HBA: 15 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.37 | CX Basic pKa: | CX LogP: -0.93 | CX LogD: -2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.15 | Np Likeness Score: 2.20 |
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):