| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4061791
Max Phase: Preclinical
Molecular Formula: C16H22ClF3N2O4S
Molecular Weight: 394.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
Standard InChI: InChI=1S/C16H21F3N2O4S.ClH/c1-12(15(22)20-8-11-21-9-2-3-10-21)13-4-6-14(7-5-13)25-26(23,24)16(17,18)19;/h4-7,12H,2-3,8-11H2,1H3,(H,20,22);1H/t12-;/m1./s1
Standard InChI Key: IIYLBLWDULWOKP-UTONKHPSSA-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: 394.42 | Molecular Weight (Monoisotopic): 394.1174 | AlogP: 2.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.44 | CX LogP: 3.21 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.19 |
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):