| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA362228
Max Phase: Preclinical
Molecular Formula: C25H25FN2O4
Molecular Weight: 436.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1(C(=O)O)CCCCC1)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1
Standard InChI: InChI=1S/C25H25FN2O4/c26-18-9-7-17-8-10-20(27-22(17)13-18)16-32-21-6-4-5-19(14-21)28-23(29)15-25(24(30)31)11-2-1-3-12-25/h4-10,13-14H,1-3,11-12,15-16H2,(H,28,29)(H,30,31)
Standard InChI Key: PQBWZIFOPYSMTQ-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: 436.48 | Molecular Weight (Monoisotopic): 436.1798 | AlogP: 5.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.52 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.03 | CX Basic pKa: 2.59 | CX LogP: 4.77 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.22 |
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):