| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3966183
Max Phase: Preclinical
Molecular Formula: C22H28N4O3S
Molecular Weight: 428.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
Standard InChI: InChI=1S/C22H28N4O3S/c23-14-21(28)26-19-7-4-3-6-18(19)16-9-11-17(12-10-16)25-20(27)8-2-1-5-13-24-22(29)15-30/h3-4,6-7,9-12,30H,1-2,5,8,13-15,23H2,(H,24,29)(H,25,27)(H,26,28)
Standard InChI Key: UAEHSKBDYBRUNU-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase (6747 Activities)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC10 Tclin Histone deacetylase 10 (801 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 428.56 | Molecular Weight (Monoisotopic): 428.1882 | AlogP: 2.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 7.96 | CX LogP: 1.56 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.98 |
References
| 1. (2010) Isoform Selective HDAC Inhibitors, |
| 2. 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(2):