| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA425675
Max Phase: Preclinical
Molecular Formula: C25H25FN2O3
Molecular Weight: 420.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2ccc3ccc(F)cc3n2)c1)C(=O)O
Standard InChI: InChI=1S/C25H25FN2O3/c1-3-25(4-2,24(30)31)16-23(29)28-21-7-5-6-17(14-21)8-12-20-13-10-18-9-11-19(26)15-22(18)27-20/h5-15H,3-4,16H2,1-2H3,(H,28,29)(H,30,31)/b12-8+
Standard InChI Key: OQPSKUCABGKHFR-XYOKQWHBSA-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: 420.48 | Molecular Weight (Monoisotopic): 420.1849 | AlogP: 5.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.41 | CX Basic pKa: 3.41 | CX LogP: 5.63 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.16 |
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):