| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342949
Max Phase: Preclinical
Molecular Formula: C26H26N2O5
Molecular Weight: 446.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)NCC(C(=O)O)O2)c1ccc(OCCCCc2ccccc2)cc1
Standard InChI: InChI=1S/C26H26N2O5/c29-25(28-20-11-14-23-22(16-20)27-17-24(33-23)26(30)31)19-9-12-21(13-10-19)32-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,24,27H,4-5,8,15,17H2,(H,28,29)(H,30,31)
Standard InChI Key: CZJPOIIEHLJIPY-UHFFFAOYSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 2 135 Activities
Cysteinyl leukotriene receptor 1 2118 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 446.50 | Molecular Weight (Monoisotopic): 446.1842 | AlogP: 4.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.89 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.48 | CX Basic pKa: 4.39 | CX LogP: 3.46 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.61 |
References
| 1. Itadani S, Takahashi S, Ima M, Sekiguchi T, Fujita M, Nakayama Y, Takeuchi J.. (2014) Discovery of Highly Potent Dual CysLT1 and CysLT2 Antagonist., 5 (11): [PMID:25408836] [10.1021/ml500298y] |
Source
Source(1):