| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788895
Max Phase: Preclinical
Molecular Formula: C15H16N4O3
Molecular Weight: 300.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C15H16N4O3/c1-18(2)13-8-6-11(7-9-13)16-15(20)17-12-4-3-5-14(10-12)19(21)22/h3-10H,1-2H3,(H2,16,17,20)
Standard InChI Key: PTGCNCYLWLBMRP-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: 300.32 | Molecular Weight (Monoisotopic): 300.1222 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 4.49 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -1.93 |
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):