| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184671
Max Phase: Preclinical
Molecular Formula: C21H31N5O3S
Molecular Weight: 433.58
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2csc(N3CCNCC3C(=O)NCCCCO)n2)[nH]c(C)c1C(C)=O
Standard InChI: InChI=1S/C21H31N5O3S/c1-4-15-18(14(3)28)13(2)24-19(15)16-12-30-21(25-16)26-9-8-22-11-17(26)20(29)23-7-5-6-10-27/h12,17,22,24,27H,4-11H2,1-3H3,(H,23,29)
Standard InChI Key: BZHIMJWVFLBIRF-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: 433.58 | Molecular Weight (Monoisotopic): 433.2148 | AlogP: 1.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 7.96 | CX LogP: 1.63 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.85 |
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):