| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289806
Max Phase: Preclinical
Molecular Formula: C21H32O4
Molecular Weight: 348.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC
Standard InChI: InChI=1S/C21H32O4/c1-14(12-20(23)24-5)6-9-19-15(2)7-8-17-13-18(25-16(3)22)10-11-21(17,19)4/h12,17-19H,2,6-11,13H2,1,3-5H3/b14-12+/t17-,18-,19-,21-/m0/s1
Standard InChI Key: FHCLEIDCGYKDNP-RAVOYIDTSA-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: 348.48 | Molecular Weight (Monoisotopic): 348.2301 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: 2.69 |
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):