| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Moxidectin
ID: ALA5280985
Chembl Id: CHEMBL5280985
Max Phase: Preclinical
Molecular Formula: C38H55NO8
Molecular Weight: 653.86
Associated Items:
Names and Identifiers
Canonical SMILES: CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)OC(/C(C)=C/C(C)C)[C@H]1C
Standard InChI: InChI=1S/C38H55NO8/c1-22(2)15-25(5)33-27(7)32(39-43-9)20-37(47-33)19-30-18-29(46-37)14-13-24(4)16-23(3)11-10-12-28-21-44-35-34(42-8)26(6)17-31(36(40)45-30)38(28,35)41/h10-13,15,17,22-23,27,29-31,33-35,41H,14,16,18-21H2,1-9H3/b11-10+,24-13+,25-15+,28-12+,39-32+/t23-,27-,29+,30-,31-,33?,34+,35+,37-,38+/m0/s1
Standard InChI Key: UWQUAZCSXVSPGJ-HLLWEJGBSA-N
Alternative Forms
Associated Targets(non-human)
Anopheles gambiae (126 Activities)
Anopheles arabiensis (25 Activities)
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Plasmodium berghei (192651 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Anopheles sp. (48 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: 653.86 | Molecular Weight (Monoisotopic): 653.3928 | AlogP: 6.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.04 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.60 | CX Basic pKa: 2.81 | CX LogP: 6.31 | CX LogD: 6.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 47 | QED Weighted: 0.21 | Np Likeness Score: 2.33 |
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):