| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279300
Max Phase: Preclinical
Molecular Formula: C29H41NO5
Molecular Weight: 483.65
Associated Items:
Representations
Canonical SMILES: CC1=C\C=C\C[C@H](C)NC(=O)/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H](O)[C@H](O)C[C@@H](O)/C=C/C=C\C(C)=C\1
Standard InChI: InChI=1S/C29H41NO5/c1-21-13-9-11-16-24(4)30-27(33)18-8-6-5-7-15-23(3)28(34)29(35)26(32)20-25(31)17-12-10-14-22(2)19-21/h5-15,17-19,23-26,28-29,31-32,34-35H,16,20H2,1-4H3,(H,30,33)/b6-5+,11-9+,14-10+,15-7+,17-12+,18-8+,21-13+,22-19+/t23-,24-,25-,26+,28+,29+/m0/s1
Standard InChI Key: OXBKRYKWMRJSMZ-LJJRSTIZSA-N
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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 |
|---|
Properties
| Molecular Weight: 483.65 | Molecular Weight (Monoisotopic): 483.2985 | AlogP: 3.59 | #Rotatable Bonds: 0 |
| Polar Surface Area: 110.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: 1.99 |
References
| 1. Cockram PE, Smith TK.. (2018) Active Natural Product Scaffolds against Trypanosomatid Parasites: A Review., 81 (9): [PMID:30234295] [10.1021/acs.jnatprod.8b00159] |
Source
Source(1):