| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4758585
Max Phase: Preclinical
Molecular Formula: C15H10N6OS
Molecular Weight: 322.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2cncnc2c1)Nc1ccc2nnsc2c1
Standard InChI: InChI=1S/C15H10N6OS/c22-15(19-11-3-4-12-14(6-11)23-21-20-12)18-10-2-1-9-7-16-8-17-13(9)5-10/h1-8H,(H2,18,19,22)
Standard InChI Key: IELOOJVLRWOXGP-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: 322.35 | Molecular Weight (Monoisotopic): 322.0637 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.21 | CX Basic pKa: 2.06 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.92 |
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):