| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208839
Max Phase: Preclinical
Molecular Formula: C36H44N6O4
Molecular Weight: 624.79
Associated Items:
Representations
Canonical SMILES: COc1c2ccccc2c(-c2noc(C)c2C(=O)Nc2cc(C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c2)c2ccccc12
Standard InChI: InChI=1S/C36H44N6O4/c1-24-31(33(38-46-24)32-26-14-8-10-16-28(26)34(45-7)29-17-11-9-15-27(29)32)35(43)37-25-22-30(41(6)23-25)36(44)42(20-12-18-39(2)3)21-13-19-40(4)5/h8-11,14-17,22-23H,12-13,18-21H2,1-7H3,(H,37,43)
Standard InChI Key: PGEWSEJWZSDUHS-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: 624.79 | Molecular Weight (Monoisotopic): 624.3424 | AlogP: 5.90 | #Rotatable Bonds: 13 |
| 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: 4.16 | CX LogD: 0.38 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: -0.85 |
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):