| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190134
Max Phase: Preclinical
Molecular Formula: C22H33N5O2S
Molecular Weight: 431.61
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2csc(N3CCNCC3C(=O)NCC(C)(C)C)n2)[nH]c(C)c1C(C)=O
Standard InChI: InChI=1S/C22H33N5O2S/c1-7-15-18(14(3)28)13(2)25-19(15)16-11-30-21(26-16)27-9-8-23-10-17(27)20(29)24-12-22(4,5)6/h11,17,23,25H,7-10,12H2,1-6H3,(H,24,29)
Standard InChI Key: BIQUDHDFGPBAHX-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: 431.61 | Molecular Weight (Monoisotopic): 431.2355 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 7.96 | CX LogP: 3.37 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.14 |
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):