| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743258
Max Phase: Preclinical
Molecular Formula: C15H11N5O3
Molecular Weight: 309.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2nccnc2c1
Standard InChI: InChI=1S/C15H11N5O3/c21-15(18-10-2-1-3-12(8-10)20(22)23)19-11-4-5-13-14(9-11)17-7-6-16-13/h1-9H,(H2,18,19,21)
Standard InChI Key: PKYQADGQLRLNPX-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: 309.29 | Molecular Weight (Monoisotopic): 309.0862 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 1.66 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -1.84 |
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):