| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA551923
Max Phase: Preclinical
Molecular Formula: C31H28ClN3O3
Molecular Weight: 526.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)C1
Standard InChI: InChI=1S/C31H28ClN3O3/c32-23-10-8-22-9-11-24(33-28(22)17-23)20-38-25-5-3-4-21(16-25)18-35-29-7-2-1-6-26(29)27-19-34(14-12-30(27)35)15-13-31(36)37/h1-11,16-17H,12-15,18-20H2,(H,36,37)
Standard InChI Key: UGFDLXGVQIZUGJ-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 |
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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: 526.04 | Molecular Weight (Monoisotopic): 525.1819 | AlogP: 6.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.59 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 7.65 | CX LogP: 3.17 | CX LogD: 3.01 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.18 |
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):