| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4288872
Max Phase: Preclinical
Molecular Formula: C20H26O7
Molecular Weight: 378.42
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(CO)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23
Standard InChI: InChI=1S/C20H26O7/c1-5-10(2)20(24)19(4)16-13(25-17(19)23)6-11(9-21)12-7-15(22)18(3,26-12)8-14(16)27-20/h6-7,10,13-14,16,21,24H,5,8-9H2,1-4H3/b11-6-/t10-,13-,14+,16+,18-,19-,20-/m1/s1
Standard InChI Key: FWKGPPOTRXBIAH-HSISMFEKSA-N
Associated Targets(non-human)
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: 378.42 | Molecular Weight (Monoisotopic): 378.1679 | AlogP: 1.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: 2.96 |
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):