| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA558443
Max Phase: Preclinical
Molecular Formula: C32H28FN3O2
Molecular Weight: 505.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(F)cc4n3)c2)C1
Standard InChI: InChI=1S/C32H28FN3O2/c33-25-11-9-24-10-13-26(34-29(24)19-25)12-8-22-4-3-5-23(18-22)20-36-30-7-2-1-6-27(30)28-21-35(16-14-31(28)36)17-15-32(37)38/h1-13,18-19H,14-17,20-21H2,(H,37,38)/b12-8+
Standard InChI Key: ICDUMXIWSZAPQF-XYOKQWHBSA-N
Associated Targets(non-human)
Cysteinyl leukotriene receptor 1 781 Activities
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 |
|---|
Properties
| Molecular Weight: 505.59 | Molecular Weight (Monoisotopic): 505.2166 | AlogP: 6.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.36 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 7.66 | CX LogP: 3.63 | CX LogD: 3.48 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -1.01 |
References
| 1. Bonjoch J, Diaba F, Pagès L, Pérez D, Soca L, Miralpeix M, Vilella D, Anton P, Puig C.. (2009) Synthesis and structure-activity relationships of gamma-carboline derivatives as potent and selective cysLT(1) antagonists., 19 (15): [PMID:19505824] [10.1016/j.bmcl.2009.05.094] |
Source
Source(1):