| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA174743
Max Phase: Preclinical
Molecular Formula: C24H25FN2O3S
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(CC(=O)Nc1cccc(SCc2ccc3ccc(F)cc3n2)c1)C(=O)O
Standard InChI: InChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
Standard InChI Key: VFXGMPUTFGTYBV-UHFFFAOYSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 1147 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: 440.54 | Molecular Weight (Monoisotopic): 440.1570 | AlogP: 5.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 3.07 | CX LogP: 5.16 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.54 |
References
| 1. von Sprecher A, Gerspacher M, Beck A, Kimmel S, Wiestner H, Anderson GP, Niederhauser U, Subramanian N, Bray MA.. (1998) Synthesis and SAR of a novel, potent and structurally simple LTD4 antagonist of the quinoline class., 8 (8): [PMID:9871521] [10.1016/s0960-894x(98)00137-1] |
Source
Source(1):