| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4064564
Max Phase: Preclinical
Molecular Formula: C11H11ClO3
Molecular Weight: 226.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1cccc(CC(=O)O)c1Cl
Standard InChI: InChI=1S/C11H11ClO3/c1-2-9(13)8-5-3-4-7(11(8)12)6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)
Standard InChI Key: VYNWQRJLEFFYJW-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-8 receptors, CXCR1/CXCR2 285 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: 226.66 | Molecular Weight (Monoisotopic): 226.0397 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.33 |
References
| 1. Liu YM, Nepali K, Liou JP.. (2017) Idiopathic Pulmonary Fibrosis: Current Status, Recent Progress, and Emerging Targets., 60 (2): [PMID:28122457] [10.1021/acs.jmedchem.6b00935] |
Source
Source(1):