| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206453
Max Phase: Preclinical
Molecular Formula: C35H60N12O3
Molecular Weight: 696.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@H](N=[N+]=[N-])[C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)N=[N+]=[N-])N=[N+]=[N-])N=[N+]=[N-])O1
Standard InChI: InChI=1S/C35H60N12O3/c1-3-4-5-6-7-8-9-10-11-15-21-31(42-46-38)33-23-24-34(50-33)32(43-47-39)22-17-16-19-29(40-44-36)18-13-12-14-20-30(41-45-37)26-28-25-27(2)49-35(28)48/h25,27,29-34H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
Standard InChI Key: DNASYEJYROGKNP-CGWDHHCXSA-N
Associated Targets(non-human)
Thoracic aorta 838 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 696.95 | Molecular Weight (Monoisotopic): 696.4911 | AlogP: 12.33 | #Rotatable Bonds: 30 |
| Polar Surface Area: 230.57 | Molecular Species: ACID | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.83 | CX Basic pKa: | CX LogP: 10.99 | CX LogD: 10.53 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.02 | Np Likeness Score: 0.98 |
References
| 1. Monsen PJ, Luzzio FA.. (2018) Antiangiogenic Activity and Chemical Derivatization of the Neurotoxic Acetogenin Annonacin Isolated from Asimina triloba., 81 (8): [PMID:30028612] [10.1021/acs.jnatprod.8b00284] |
Source
Source(1):