| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744765
Max Phase: Preclinical
Molecular Formula: C15H13N5O3S
Molecular Weight: 343.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2nnsc2c1
Standard InChI: InChI=1S/C15H13N5O3S/c1-19(9-10-3-2-4-12(7-10)20(22)23)15(21)16-11-5-6-13-14(8-11)24-18-17-13/h2-8H,9H2,1H3,(H,16,21)
Standard InChI Key: WZHKRRODMQVURC-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: 343.37 | Molecular Weight (Monoisotopic): 343.0739 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -2.71 |
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):