| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Spinosyn A
ID: ALA5280729
Chembl Id: CHEMBL5280729
Max Phase: Preclinical
Molecular Formula: C42H67NO10
Molecular Weight: 746.00
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
Standard InChI: InChI=1S/C42H67NO10/c1-10-27-12-11-13-28(52-37-17-16-35(43(5)6)24(3)49-37)18-23(2)38(45)34-21-32-30(33(34)22-36(44)51-27)15-14-26-19-29(20-31(26)32)53-42-41(48-9)40(47-8)39(46-7)25(4)50-42/h14-15,21,23-33,35,37,39-42H,10-13,16-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,35+,37+,39+,40-,41-,42+/m1/s1
Standard InChI Key: AAYLYANHAYINPZ-HNAZTOKOSA-N
Alternative Forms
Associated Targets(non-human)
Anopheles gambiae (126 Activities)
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: 746.00 | Molecular Weight (Monoisotopic): 745.4765 | AlogP: 5.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.22 | Molecular Species: BASE | HBA: 11 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.56 | CX LogP: 5.89 | CX LogD: 4.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 53 | QED Weighted: 0.21 | Np Likeness Score: 1.66 |
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):