| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA238510
Max Phase: Preclinical
Molecular Formula: C16H11N3O5
Molecular Weight: 325.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(Nc2ccccc2)c(Nc2ccc([N+](=O)[O-])cc2O)c1=O
Standard InChI: InChI=1S/C16H11N3O5/c20-12-8-10(19(23)24)6-7-11(12)18-14-13(15(21)16(14)22)17-9-4-2-1-3-5-9/h1-8,17-18,20H
Standard InChI Key: BGXSRDRXCPKCLB-UHFFFAOYSA-N
Associated Targets(Human)
CXCR1 Tchem Interleukin-8 receptor A (2256 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: 325.28 | Molecular Weight (Monoisotopic): 325.0699 | AlogP: 2.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.74 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: -0.93 |
References
| 1. Chasák J, Šlachtová V, Urban M, Brulíková L.. (2021) Squaric acid analogues in medicinal chemistry., 209 [PMID:33035923] [10.1016/j.ejmech.2020.112872] |
Source
Source(1):