| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA178049
Max Phase: Preclinical
Molecular Formula: C24H23FN2O4
Molecular Weight: 422.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1(C(=O)O)CCCC1)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1
Standard InChI: InChI=1S/C24H23FN2O4/c25-17-8-6-16-7-9-19(26-21(16)12-17)15-31-20-5-3-4-18(13-20)27-22(28)14-24(23(29)30)10-1-2-11-24/h3-9,12-13H,1-2,10-11,14-15H2,(H,27,28)(H,29,30)
Standard InChI Key: CZEPGSHEVIBKCM-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: 422.46 | Molecular Weight (Monoisotopic): 422.1642 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.52 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 2.59 | CX LogP: 4.32 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.25 |
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):