| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204495
Max Phase: Preclinical
Molecular Formula: C37H46N6O5
Molecular Weight: 654.81
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(OC)c3ccccc3c(-c3noc(C)c3C(=O)Nc3cc(C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c3)c2c1
Standard InChI: InChI=1S/C37H46N6O5/c1-24-32(34(39-48-24)33-27-13-9-10-14-28(27)35(47-8)29-16-15-26(46-7)22-30(29)33)36(44)38-25-21-31(42(6)23-25)37(45)43(19-11-17-40(2)3)20-12-18-41(4)5/h9-10,13-16,21-23H,11-12,17-20H2,1-8H3,(H,38,44)
Standard InChI Key: WYPYZSLKIOJIIV-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: 654.81 | Molecular Weight (Monoisotopic): 654.3530 | AlogP: 5.91 | #Rotatable Bonds: 14 |
| Polar Surface Area: 105.31 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 4.00 | CX LogD: 0.22 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.15 | Np Likeness Score: -0.80 |
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):