| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA559928
Max Phase: Preclinical
Molecular Formula: C32H26ClN3O3
Molecular Weight: 536.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1
Standard InChI: InChI=1S/C32H26ClN3O3/c33-23-8-6-21-7-9-26(34-27(21)17-23)31-16-22-15-20(5-10-30(22)39-31)18-36-28-4-2-1-3-24(28)25-19-35(13-11-29(25)36)14-12-32(37)38/h1-10,15-17H,11-14,18-19H2,(H,37,38)
Standard InChI Key: ABOXSYZUZSDMTI-UHFFFAOYSA-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: 536.03 | Molecular Weight (Monoisotopic): 535.1663 | AlogP: 7.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.50 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 7.65 | CX LogP: 3.63 | CX LogD: 3.48 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -0.97 |
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):