| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3781569
Max Phase: Preclinical
Molecular Formula: C23H15BrClNO5
Molecular Weight: 500.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(C(=O)C2C(c3cccc(Cl)c3)=NOC2c2ccc(Br)cc2)ccc1O
Standard InChI: InChI=1S/C23H15BrClNO5/c24-15-7-4-12(5-8-15)22-19(20(26-31-22)13-2-1-3-16(25)10-13)21(28)14-6-9-18(27)17(11-14)23(29)30/h1-11,19,22,27H,(H,29,30)
Standard InChI Key: PCAPKCSFYXIDLR-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 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: 500.73 | Molecular Weight (Monoisotopic): 498.9822 | AlogP: 5.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.19 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.65 | CX Basic pKa: 1.56 | CX LogP: 6.27 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.31 |
References
| 1. Puttaswamy N, Pavan Kumar GS, Al-Ghorbani M, Vigneshwaran V, Prabhakar BT, Khanum SA.. (2016) Synthesis and biological evaluation of salicylic acid conjugated isoxazoline analogues on immune cell proliferation and angiogenesis., 114 [PMID:26974382] [10.1016/j.ejmech.2016.02.052] |
Source
Source(1):