| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4285668
Max Phase: Preclinical
Molecular Formula: C20H30O4
Molecular Weight: 334.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/C(=O)O
Standard InChI: InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m1/s1
Standard InChI Key: QYCOHMYDSOZCQD-PMTPZQICSA-N
Associated Targets(non-human)
Dihydroorotate dehydrogenase (fumarate) 195 Activities
Leishmania amazonensis 3813 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 334.46 | Molecular Weight (Monoisotopic): 334.2144 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.46 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: -0.47 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 2.86 |
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):