| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197083
Max Phase: Preclinical
Molecular Formula: C41H46N6O4
Molecular Weight: 686.86
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2c3ccccc3c(Oc3ccccc3)c3ccccc23)c1C(=O)Nc1cc(C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c1
Standard InChI: InChI=1S/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)
Standard InChI Key: HGTOCBYTVRDOBL-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: 686.86 | Molecular Weight (Monoisotopic): 686.3581 | AlogP: 7.69 | #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: 5.82 | CX LogD: 2.04 |
| Aromatic Rings: 6 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: -0.87 |
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):