| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201991
Max Phase: Preclinical
Molecular Formula: C45H48N6O4
Molecular Weight: 736.92
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2c3ccccc3c(Oc3cccc4ccccc34)c3ccccc23)c1C(=O)Nc1cc(C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c1
Standard InChI: InChI=1S/C45H48N6O4/c1-30-40(44(52)46-32-28-38(50(6)29-32)45(53)51(26-14-24-48(2)3)27-15-25-49(4)5)42(47-55-30)41-34-19-9-11-21-36(34)43(37-22-12-10-20-35(37)41)54-39-23-13-17-31-16-7-8-18-33(31)39/h7-13,16-23,28-29H,14-15,24-27H2,1-6H3,(H,46,52)
Standard InChI Key: FKYSIDKIGPICOQ-UHFFFAOYSA-N
Associated Targets(Human)
SNB-19 46794 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: 736.92 | Molecular Weight (Monoisotopic): 736.3737 | AlogP: 8.84 | #Rotatable Bonds: 14 |
| Polar Surface Area: 96.08 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 6.81 | CX LogD: 3.03 |
| Aromatic Rings: 7 | Heavy Atoms: 55 | QED Weighted: 0.11 | Np Likeness Score: -0.81 |
References
| 1. Duncan NS, Campbell MJ, Backos DS, Li C, Rider KC, Stump S, Weaver MJ, Gajewski MP, Beall HD, Reigan P, Natale NR.. (2022) 10-Alkoxy-anthracenyl-isoxazole analogs have sub-micromolar activity against a Glioblastoma multiforme cell line., 69 [PMID:35792402] [10.1016/j.bmc.2022.116911] |
Source
Source(1):