| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4287114
Max Phase: Preclinical
Molecular Formula: C29H36O4
Molecular Weight: 448.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1OC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C29H36O4/c1-19-21-11-12-23-27(2)15-7-16-28(3,26(31)32)22(27)14-17-29(23,18-21)25(19)33-24(30)13-10-20-8-5-4-6-9-20/h4-6,8-10,13,21-23,25H,1,7,11-12,14-18H2,2-3H3,(H,31,32)/b13-10+/t21-,22+,23+,25+,27-,28-,29-/m1/s1
Standard InChI Key: JYMRFFRJCMWZHS-ADMZAXJBSA-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: 448.60 | Molecular Weight (Monoisotopic): 448.2614 | AlogP: 6.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 6.77 | CX LogD: 3.94 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 2.54 |
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):