| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743849
Max Phase: Preclinical
Molecular Formula: C14H11F3N2O2
Molecular Weight: 296.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(O)c1
Standard InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)9-4-6-10(7-5-9)18-13(21)19-11-2-1-3-12(20)8-11/h1-8,20H,(H2,18,19,21)
Standard InChI Key: SIQNVINFEPDDQG-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain adjacent to zinc finger domain protein 1A 48 Activities
Molecule Features
| 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 |
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: 296.25 | Molecular Weight (Monoisotopic): 296.0773 | AlogP: 4.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.26 |
References
| 1. Yang Z,Zhou Y,Zhong L. (2021) Discovery of BAZ1A bromodomain inhibitors with the aid of virtual screening and activity evaluation., 33 [PMID:33333161] [10.1016/j.bmcl.2020.127745] |
Source
Source(1):