ID: ALA4441031
Chembl Id: CHEMBL4441031
PubChem CID: 792056
Max Phase: Preclinical
Molecular Formula: C16H14F3NO2
Molecular Weight: 309.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C16H14F3NO2/c1-22-14-7-5-11(6-8-14)9-15(21)20-13-4-2-3-12(10-13)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)
Standard InChI Key: QYBYFHRWCCUVHL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.29 | Molecular Weight (Monoisotopic): 309.0977 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.62 |
| 1. Bollenbach M, Lugnier C, Kremer M, Salvat E, Megat S, Bihel F, Bourguignon JJ, Barrot M, Schmitt M.. (2019) Design and synthesis of 3-aminophthalazine derivatives and structural analogues as PDE5 inhibitors: anti-allodynic effect against neuropathic pain in a mouse model., 177 [PMID:31158744] [10.1016/j.ejmech.2019.05.026] |
| 2. Jiao Y, Nan J, Mu B, Zhang Y, Zhou N, Yang S, Zhang S, Lin W, Wang F, Xia A, Cao Z, Chen P, Pan Z, Lin G, Pan S, Bin H, Li L, Yang S.. (2022) Discovery of a novel and potent inhibitor with differential species-specific effects against NLRP3 and AIM2 inflammasome-dependent pyroptosis., 232 [PMID:35183871] [10.1016/j.ejmech.2022.114194] |
Source(1):
