| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293595
Max Phase: Preclinical
Molecular Formula: C15H20N4O3
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)NC2CCCN2C(=N)N)cc1O
Standard InChI: InChI=1S/C15H20N4O3/c1-22-12-6-4-10(9-11(12)20)5-7-14(21)18-13-3-2-8-19(13)15(16)17/h4-7,9,13,20H,2-3,8H2,1H3,(H3,16,17)(H,18,21)/b7-5+
Standard InChI Key: ZERMYLJEHPYWJD-FNORWQNLSA-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: 304.35 | Molecular Weight (Monoisotopic): 304.1535 | AlogP: 0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.67 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 11.39 | CX LogP: 0.28 | CX LogD: -1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: 0.76 |
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):