| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644945
Max Phase: Preclinical
Molecular Formula: C30H26FN3O2S
Molecular Weight: 511.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2F)cc1
Standard InChI: InChI=1S/C30H26FN3O2S/c1-37-23-16-12-20(13-17-23)18-25(24-6-2-3-7-26(24)31)30(36)33-19-21-10-14-22(15-11-21)29(35)34-28-9-5-4-8-27(28)32/h2-18H,19,32H2,1H3,(H,33,36)(H,34,35)/b25-18+
Standard InChI Key: LDFYFRGBIWCMFK-XIEYBQDHSA-N
Associated Targets(non-human)
Hdac1 Histone deacetylase 1 (93 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: 511.62 | Molecular Weight (Monoisotopic): 511.1730 | AlogP: 6.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.11 | Np Likeness Score: -1.25 |
References
| 1. (2013) Histone deacetylase inhibitors, |
Source
Source(1):