| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342960
Max Phase: Preclinical
Molecular Formula: C28H28N2O8
Molecular Weight: 520.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCOc4ccccc4)cc3)cccc21
Standard InChI: InChI=1S/C28H28N2O8/c31-25(32)10-5-15-30-18-24(28(34)35)38-26-22(8-4-9-23(26)30)29-27(33)19-11-13-21(14-12-19)37-17-16-36-20-6-2-1-3-7-20/h1-4,6-9,11-14,24H,5,10,15-18H2,(H,29,33)(H,31,32)(H,34,35)
Standard InChI Key: AMPOMGVQYYHAGU-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: 520.54 | Molecular Weight (Monoisotopic): 520.1846 | AlogP: 3.91 | #Rotatable Bonds: 12 |
| Polar Surface Area: 134.63 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 0.95 | CX LogP: 4.02 | CX LogD: -2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.30 | 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):