| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191503
Max Phase: Preclinical
Molecular Formula: C19H26N6O3S
Molecular Weight: 418.52
Associated Items:
Representations
Canonical SMILES: CCc1c(-c2csc(N3CCNCC3C(=O)NCC(N)=O)n2)[nH]c(C)c1C(C)=O
Standard InChI: InChI=1S/C19H26N6O3S/c1-4-12-16(11(3)26)10(2)23-17(12)13-9-29-19(24-13)25-6-5-21-7-14(25)18(28)22-8-15(20)27/h9,14,21,23H,4-8H2,1-3H3,(H2,20,27)(H,22,28)
Standard InChI Key: XEDCRBOTMLRQJJ-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: 418.52 | Molecular Weight (Monoisotopic): 418.1787 | AlogP: 0.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.31 | CX Basic pKa: 7.96 | CX LogP: 0.41 | CX LogD: -0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.19 |
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):