| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4073151
Max Phase: Preclinical
Molecular Formula: C17H24ClF3N2O4S
Molecular Weight: 408.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)NCCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
Standard InChI: InChI=1S/C17H23F3N2O4S.ClH/c1-13(16(23)21-9-4-12-22-10-2-3-11-22)14-5-7-15(8-6-14)26-27(24,25)17(18,19)20;/h5-8,13H,2-4,9-12H2,1H3,(H,21,23);1H/t13-;/m1./s1
Standard InChI Key: ONLGLBPQPWENKO-BTQNPOSSSA-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: 408.44 | Molecular Weight (Monoisotopic): 408.1331 | AlogP: 2.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.71 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 3.27 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.09 |
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):