| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3342950
Max Phase: Preclinical
Molecular Formula: C28H28N2O6
Molecular Weight: 488.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
Standard InChI: InChI=1S/C28H28N2O6/c1-19(31)30-18-25(28(33)34)36-26-23(11-7-12-24(26)30)29-27(32)21-13-15-22(16-14-21)35-17-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,11-16,25H,5-6,10,17-18H2,1H3,(H,29,32)(H,33,34)
Standard InChI Key: IMSUYCTYIZAUQJ-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 |
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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: 488.54 | Molecular Weight (Monoisotopic): 488.1947 | AlogP: 4.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -0.63 |
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):