| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA174544
Max Phase: Preclinical
Molecular Formula: C26H28N2O5
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(C(C)=O)cc3n2)c1)C(=O)O
Standard InChI: InChI=1S/C26H28N2O5/c1-4-26(5-2,25(31)32)15-24(30)28-20-7-6-8-22(14-20)33-16-21-12-11-18-9-10-19(17(3)29)13-23(18)27-21/h6-14H,4-5,15-16H2,1-3H3,(H,28,30)(H,31,32)
Standard InChI Key: OXZDJTCGVPIRSU-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: 448.52 | Molecular Weight (Monoisotopic): 448.1998 | AlogP: 5.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 105.59 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.05 | CX Basic pKa: 1.50 | CX LogP: 4.39 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.14 |
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):