| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279288
Max Phase: Preclinical
Molecular Formula: C30H32O13
Molecular Weight: 600.57
Associated Items:
Representations
Canonical SMILES: Cc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)cc(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O)c1c(=O)c3c(O)cccc3oc12
Standard InChI: InChI=1S/C30H32O13/c1-10-7-13-9-17(43-30-27(38)25(36)22(33)12(3)40-30)20-23(34)19-14(31)5-4-6-15(19)41-28(20)18(13)16(8-10)42-29-26(37)24(35)21(32)11(2)39-29/h4-9,11-12,21-22,24-27,29-33,35-38H,1-3H3/t11-,12-,21-,22-,24+,25+,26+,27?,29-,30-/m0/s1
Standard InChI Key: PBOSPFHMUUZDQX-XFKOENOPSA-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: 600.57 | Molecular Weight (Monoisotopic): 600.1843 | AlogP: 0.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 208.74 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.38 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: 1.41 |
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):