| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777251
Max Phase: Preclinical
Molecular Formula: C21H20N4O2
Molecular Weight: 360.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)Nc1ccc(-c2nc3cc(NC(=O)C(=C)C)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C21H20N4O2/c1-12(2)20(26)22-15-7-5-14(6-8-15)19-24-17-10-9-16(11-18(17)25-19)23-21(27)13(3)4/h5-11H,1,3H2,2,4H3,(H,22,26)(H,23,27)(H,24,25)
Standard InChI Key: YXZYUJWBKISZEK-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: 360.42 | Molecular Weight (Monoisotopic): 360.1586 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 5.15 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.01 |
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):