| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178939
Max Phase: Preclinical
Molecular Formula: C22H28N6O3S
Molecular Weight: 456.57
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2csc(N3CCNCC3C(=O)NCCc3ccno3)n2)[nH]c(C)c1C(C)=O
Standard InChI: InChI=1S/C22H28N6O3S/c1-4-16-19(14(3)29)13(2)26-20(16)17-12-32-22(27-17)28-10-9-23-11-18(28)21(30)24-7-5-15-6-8-25-31-15/h6,8,12,18,23,26H,4-5,7,9-11H2,1-3H3,(H,24,30)
Standard InChI Key: MGZJHFUJKNWRTF-UHFFFAOYSA-N
Associated Targets(Human)
BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 456.57 | Molecular Weight (Monoisotopic): 456.1944 | AlogP: 2.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 7.96 | CX LogP: 1.81 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.34 |
References
| 1. Dalle Vedove A, Cazzanelli G, Batiste L, Marchand JR, Spiliotopoulos D, Corsi J, D'Agostino VG, Caflisch A, Lolli G.. (2022) Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing., 13 (9.0): [PMID:36105334] [10.1021/acsmedchemlett.2c00173] |
Source
Source(1):