| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Selamectin
ID: ALA5279798
Chembl Id: CHEMBL5279798
Max Phase: Preclinical
Molecular Formula: C43H63NO11
Molecular Weight: 769.97
Associated Items:
Names and Identifiers
Canonical SMILES: CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)C(C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O
Standard InChI: InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39?,40+,42+,43+/m0/s1
Standard InChI Key: AFJYYKSVHJGXSN-OWERAGTGSA-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: 769.97 | Molecular Weight (Monoisotopic): 769.4401 | AlogP: 6.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 154.73 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.58 | CX Basic pKa: ┄ | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: ┄ | Heavy Atoms: 55 | QED Weighted: 0.13 | Np Likeness Score: 2.30 |
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):