| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA432106
Max Phase: Preclinical
Molecular Formula: C28H36O7
Molecular Weight: 484.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(OCCCOc2c(C)c(C)c3c(c2C)CCC(C)(C(=O)O)O3)ccc(C(C)=O)c1O
Standard InChI: InChI=1S/C28H36O7/c1-7-9-22-23(11-10-21(19(5)29)24(22)30)33-14-8-15-34-25-16(2)17(3)26-20(18(25)4)12-13-28(6,35-26)27(31)32/h10-11,30H,7-9,12-15H2,1-6H3,(H,31,32)
Standard InChI Key: GYAVXQLBLZJDGC-UHFFFAOYSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 1147 Activities
Associated Targets(non-human)
Cysteinyl leukotriene receptor 1 781 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cavia porcellus 23802 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 |
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Properties
| Molecular Weight: 484.59 | Molecular Weight (Monoisotopic): 484.2461 | AlogP: 5.49 | #Rotatable Bonds: 10 |
| Polar Surface Area: 102.29 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: | CX LogP: 6.82 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: 0.80 |
References
| 1. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M.. (1989) 3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists., 32 (8): [PMID:2547071] [10.1021/jm00128a028] |
Source
Source(1):