| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3401401
Max Phase: Preclinical
Molecular Formula: C19H18FN3O3S
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C(=O)NCc2ccc3cc(C(=O)NO)sc3c2F)cc1
Standard InChI: InChI=1S/C19H18FN3O3S/c1-23(2)14-7-5-11(6-8-14)18(24)21-10-13-4-3-12-9-15(19(25)22-26)27-17(12)16(13)20/h3-9,26H,10H2,1-2H3,(H,21,24)(H,22,25)
Standard InChI Key: AQEGUOMHNZZZHC-UHFFFAOYSA-N
Associated Targets(non-human)
Hdac3 Histone deacetylase (262 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: 387.44 | Molecular Weight (Monoisotopic): 387.1053 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: 3.48 | CX LogP: 2.88 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.44 |
References
| 1. Marastoni E, Bartoli S, Berettoni M, Cipollone A, Ettorre A, Fincham CI, Mauro S, Paris M, Porcelloni M, Bigioni M, Binaschi M, Nardelli F, Parlani M, Maggi CA, Paoli P, Rossi P, Fattori D.. (2015) Benzofused hydroxamic acids: useful fragments for the preparation of histone deacetylase inhibitors. Part 2: 7-fluorobenzothiophenes and benzofurans., 25 (7): [PMID:25746815] [10.1016/j.bmcl.2015.02.007] |
Source
Source(1):