| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA561381
Max Phase: Preclinical
Molecular Formula: C32H26F3N3O2
Molecular Weight: 541.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCc2c(c3cc(F)ccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
Standard InChI: InChI=1S/C32H26F3N3O2/c33-23-6-9-30-25(16-23)26-19-37(13-11-32(39)40)12-10-31(26)38(30)18-21-3-1-2-20(14-21)4-7-24-8-5-22-15-27(34)28(35)17-29(22)36-24/h1-9,14-17H,10-13,18-19H2,(H,39,40)/b7-4+
Standard InChI Key: MTCPOOUEKIOYRD-QPJJXVBHSA-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: 541.57 | Molecular Weight (Monoisotopic): 541.1977 | AlogP: 6.66 | #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: 3.57 | CX Basic pKa: 7.04 | CX LogP: 4.02 | CX LogD: 3.61 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.10 |
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):