| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5187259
Max Phase: Preclinical
Molecular Formula: C24H23F3N6O3
Molecular Weight: 500.48
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
Standard InChI: InChI=1S/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)
Standard InChI Key: FMAUNNHWYUDVKV-UHFFFAOYSA-N
Associated Targets(Human)
LAD2 130 Activities
Mas-related G-protein coupled receptor member X2 67 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: | 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: 500.48 | Molecular Weight (Monoisotopic): 500.1784 | AlogP: 5.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 107.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.29 | CX Basic pKa: 0.70 | CX LogP: 5.22 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.71 |
References
| 1. Lu J, Wang X, Ge S, Hou Y, Lv Y, He H, Wang C.. (2022) Synthesis and evaluation of new potential anti-pseudo-allergic agents., 59 [PMID:35065236] [10.1016/j.bmcl.2022.128575] |
Source
Source(1):