| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3780900
Max Phase: Preclinical
Molecular Formula: C24H18ClNO6
Molecular Weight: 451.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NOC(c3cccc(Cl)c3)C2C(=O)c2ccc(O)c(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C24H18ClNO6/c1-31-17-8-5-13(6-9-17)21-20(23(32-26-21)15-3-2-4-16(25)11-15)22(28)14-7-10-19(27)18(12-14)24(29)30/h2-12,20,23,27H,1H3,(H,29,30)
Standard InChI Key: IRBAUKBWKLBHMA-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cornea 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Chorioallantoic membrane 375 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 451.86 | Molecular Weight (Monoisotopic): 451.0823 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.42 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.71 | CX Basic pKa: 1.91 | CX LogP: 5.18 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.20 |
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):