| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3342951
Max Phase: Preclinical
Molecular Formula: C29H30N2O6
Molecular Weight: 502.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
Standard InChI: InChI=1S/C29H30N2O6/c1-2-26(32)31-19-25(29(34)35)37-27-23(12-8-13-24(27)31)30-28(33)21-14-16-22(17-15-21)36-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,25H,2,6-7,11,18-19H2,1H3,(H,30,33)(H,34,35)
Standard InChI Key: PFNRBMQQVYAWLP-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: 502.57 | Molecular Weight (Monoisotopic): 502.2104 | AlogP: 4.93 | #Rotatable Bonds: 10 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.16 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.72 |
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):