| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3780245
Max Phase: Preclinical
Molecular Formula: C23H16ClNO6
Molecular Weight: 437.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(C(=O)C2C(c3cccc(Cl)c3)=NOC2c2ccc(O)cc2)ccc1O
Standard InChI: InChI=1S/C23H16ClNO6/c24-15-3-1-2-13(10-15)20-19(22(31-25-20)12-4-7-16(26)8-5-12)21(28)14-6-9-18(27)17(11-14)23(29)30/h1-11,19,22,26-27H,(H,29,30)
Standard InChI Key: WBJSUBDPLQOEFY-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: 437.84 | Molecular Weight (Monoisotopic): 437.0666 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.42 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.67 | CX Basic pKa: 1.73 | CX LogP: 5.13 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.07 |
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):