| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4278902
Max Phase: Preclinical
Molecular Formula: C21H26O10
Molecular Weight: 438.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O
Standard InChI: InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1
Standard InChI Key: JNLNEIIZZQABDP-ZBWGKUOUSA-N
Associated Targets(Human)
Dihydroorotate dehydrogenase 2737 Activities
Associated Targets(non-human)
Dihydroorotate dehydrogenase (fumarate) 195 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania amazonensis 3813 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania braziliensis 1091 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.43 | Molecular Weight (Monoisotopic): 438.1526 | AlogP: 0.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.80 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: 2.76 |
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):