| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293328
Max Phase: Preclinical
Molecular Formula: C22H28O8
Molecular Weight: 420.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23
Standard InChI: InChI=1S/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3/b13-7-/t11-,15-,16+,18+,20-,21-,22-/m1/s1
Standard InChI Key: UNFGCPCUYMXWDG-WOCDXILNSA-N
Associated Targets(non-human)
DHODH 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: 420.46 | Molecular Weight (Monoisotopic): 420.1784 | AlogP: 1.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: 2.66 |
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):