| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559210
Max Phase: Preclinical
Molecular Formula: C46H58N8O6
Molecular Weight: 819.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cn(CCCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCCn4cc(CCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1
Standard InChI: InChI=1S/C46H58N8O6/c1-9-13-29-23-53(51-49-29)17-11-15-47-21-33-39-31(35(25(3)4)45(59)41(33)55)19-27(7)37(43(39)57)38-28(8)20-32-36(26(5)6)46(60)42(56)34(40(32)44(38)58)22-48-16-12-18-54-24-30(14-10-2)50-52-54/h19-26,47-48,57-60H,9-18H2,1-8H3/b33-21-,34-22-
Standard InChI Key: GTQMRMOEUMSTDL-YWQXDYITSA-N
Associated Targets(non-human)
Fusarium oxysporum f. sp. lycopersici 29 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 819.02 | Molecular Weight (Monoisotopic): 818.4479 | AlogP: 7.53 | #Rotatable Bonds: 17 |
| Polar Surface Area: 200.54 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 7.47 | CX Basic pKa: 0.76 | CX LogP: 7.73 | CX LogD: 7.46 |
| Aromatic Rings: 4 | Heavy Atoms: 60 | QED Weighted: 0.05 | Np Likeness Score: -0.12 |
References
| 1. Pyta K, Blecha M, Janas A, Klich K, Pecyna P, Gajecka M, Przybylski P.. (2016) Synthesis, structure and antimicrobial evaluation of a new gossypol triazole conjugates functionalized with aliphatic chains and benzyloxy groups., 26 (17): [PMID:27469129] [10.1016/j.bmcl.2016.07.033] |
Source
Source(1):