| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203251
Max Phase: Preclinical
Molecular Formula: C24H22ClF3N6O3
Molecular Weight: 534.93
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
Standard InChI: InChI=1S/C24H22ClF3N6O3/c25-21-9-6-17(13-20(21)24(26,27)28)30-22(35)32-23-31-18(15-37-23)14-36-19-7-4-16(5-8-19)3-1-2-11-34-12-10-29-33-34/h4-10,12-13,15H,1-3,11,14H2,(H2,30,31,32,35)
Standard InChI Key: LGWUGQFHDRPHIO-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: 534.93 | Molecular Weight (Monoisotopic): 534.1394 | AlogP: 6.18 | #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: 5.82 | CX LogD: 5.49 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -1.85 |
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):