| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100007
Max Phase: Preclinical
Molecular Formula: C14H21NO3S
Molecular Weight: 283.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CC(C)C)ccc1CC(=O)NS(C)(=O)=O
Standard InChI: InChI=1S/C14H21NO3S/c1-10(2)7-12-5-6-13(11(3)8-12)9-14(16)15-19(4,17)18/h5-6,8,10H,7,9H2,1-4H3,(H,15,16)
Standard InChI Key: CQCGNEYZEKXMOP-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: 283.39 | Molecular Weight (Monoisotopic): 283.1242 | AlogP: 1.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.24 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.79 |
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):