| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200749
Max Phase: Preclinical
Molecular Formula: C23H35N5O2S
Molecular Weight: 445.63
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2csc(N3CCNCC3C(=O)NCC(C)(C)CC)n2)[nH]c(C)c1C(C)=O
Standard InChI: InChI=1S/C23H35N5O2S/c1-7-16-19(15(4)29)14(3)26-20(16)17-12-31-22(27-17)28-10-9-24-11-18(28)21(30)25-13-23(5,6)8-2/h12,18,24,26H,7-11,13H2,1-6H3,(H,25,30)
Standard InChI Key: BLGWGNNAEUPERK-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: 445.63 | Molecular Weight (Monoisotopic): 445.2511 | AlogP: 3.54 | #Rotatable Bonds: 8 |
| 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: 3.81 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.96 |
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):