| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Eprinomectin
ID: ALA5281244
Chembl Id: CHEMBL5281244
Max Phase: Preclinical
Molecular Formula: C50H77NO14
Molecular Weight: 916.16
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Standard InChI: InChI=1S/C50H77NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,20,26-27,29,31-32,35-47,53,55H,12,17-19,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47+,49+,50+/m0/s1
Standard InChI Key: RFOFCINIEFWCGQ-NQMKODOQSA-N
Alternative Forms
Associated Targets(non-human)
Anopheles gambiae (126 Activities)
Anopheles arabiensis (25 Activities)
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Plasmodium berghei (192651 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 916.16 | Molecular Weight (Monoisotopic): 915.5344 | AlogP: 5.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 178.93 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.49 | CX Basic pKa: ┄ | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 65 | QED Weighted: 0.19 | Np Likeness Score: 2.25 |
References
| 1. Singh L, Singh K.. (2021) Ivermectin: A Promising Therapeutic for Fighting Malaria. Current Status and Perspective., 64 (14.0): [PMID:34242031] [10.1021/acs.jmedchem.1c00498] |
Source
Source(1):