| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3341770
Max Phase: Preclinical
Molecular Formula: C30H32N2O6
Molecular Weight: 516.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
Standard InChI: InChI=1S/C30H32N2O6/c1-2-9-27(33)32-20-26(30(35)36)38-28-24(13-8-14-25(28)32)31-29(34)22-15-17-23(18-16-22)37-19-7-6-12-21-10-4-3-5-11-21/h3-5,8,10-11,13-18,26H,2,6-7,9,12,19-20H2,1H3,(H,31,34)(H,35,36)
Standard InChI Key: XVRFPOJZAQIRMJ-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: 516.59 | Molecular Weight (Monoisotopic): 516.2260 | AlogP: 5.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.23 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -0.66 |
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):