| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291382
Max Phase: Preclinical
Molecular Formula: C25H23N3O2S2
Molecular Weight: 461.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
Standard InChI: InChI=1S/C25H23N3O2S2/c29-23(14-18-8-5-7-17-6-1-2-9-20(17)18)26-19-10-11-21-22(15-19)32-25(27-21)31-16-24(30)28-12-3-4-13-28/h1-2,5-11,15H,3-4,12-14,16H2,(H,26,29)
Standard InChI Key: HVWGDTZHZGZLNQ-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase KAT8 178 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 461.61 | Molecular Weight (Monoisotopic): 461.1232 | AlogP: 5.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 1.08 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -2.23 |
References
| 1. Zhang R, Wang J, Zhao L, Liu S, Du D, Ding H, Chen S, Yue L, Liu YC, Zhang C, Liu H, Luo C.. (2018) Identification of novel inhibitors of histone acetyltransferase hMOF through high throughput screening., 157 [PMID:30145373] [10.1016/j.ejmech.2018.08.026] |
Source
Source(1):