| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4740971
Max Phase: Preclinical
Molecular Formula: C16H13N3O4
Molecular Weight: 311.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)CC2
Standard InChI: InChI=1S/C16H13N3O4/c20-15-7-5-10-4-6-12(9-14(10)15)18-16(21)17-11-2-1-3-13(8-11)19(22)23/h1-4,6,8-9H,5,7H2,(H2,17,18,21)
Standard InChI Key: MANBAZVVWORDIN-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: 311.30 | Molecular Weight (Monoisotopic): 311.0906 | AlogP: 3.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.24 |
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):