| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA174687
Max Phase: Preclinical
Molecular Formula: C27H30N2O4
Molecular Weight: 446.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3cc4c(cc3n2)CCC4)c1)C(=O)O
Standard InChI: InChI=1S/C27H30N2O4/c1-3-27(4-2,26(31)32)16-25(30)29-21-9-6-10-23(15-21)33-17-22-12-11-20-13-18-7-5-8-19(18)14-24(20)28-22/h6,9-15H,3-5,7-8,16-17H2,1-2H3,(H,29,30)(H,31,32)
Standard InChI Key: KEPHPBWTZIPAJX-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: 446.55 | Molecular Weight (Monoisotopic): 446.2206 | AlogP: 5.52 | #Rotatable Bonds: 9 |
| 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: 4.19 | CX Basic pKa: 3.49 | CX LogP: 5.41 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.05 |
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):