| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280773
Max Phase: Preclinical
Molecular Formula: C15H24N4O2S
Molecular Weight: 324.45
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(NC(=O)NCCCCNC(=O)CS)cc1
Standard InChI: InChI=1S/C15H24N4O2S/c1-19(2)13-7-5-12(6-8-13)18-15(21)17-10-4-3-9-16-14(20)11-22/h5-8,22H,3-4,9-11H2,1-2H3,(H,16,20)(H2,17,18,21)
Standard InChI Key: FYIWSBSEDMXMFQ-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC10 Tclin Histone deacetylase 10 (801 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HDAC1 Tclin Histone deacetylase (6747 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 324.45 | Molecular Weight (Monoisotopic): 324.1620 | AlogP: 1.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 4.52 | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -1.53 |
References
| 1. Tavares MT, Kozikowski AP, Shen S.. (2021) Mercaptoacetamide: A promising zinc-binding group for the discovery of selective histone deacetylase 6 inhibitors., 209 [PMID:33035922] [10.1016/j.ejmech.2020.112887] |
Source
Source(1):