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ID: ALA3947997
Max Phase: Preclinical
Molecular Formula: C29H34N4O3S
Molecular Weight: 518.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
Standard InChI: InChI=1S/C29H34N4O3S/c30-25(19-21-9-3-1-4-10-21)29(36)33-26-12-7-6-11-24(26)22-14-16-23(17-15-22)32-27(34)13-5-2-8-18-31-28(35)20-37/h1,3-4,6-7,9-12,14-17,25,37H,2,5,8,13,18-20,30H2,(H,31,35)(H,32,34)(H,33,36)/t25-/m0/s1
Standard InChI Key: KPPGBOJVGZRMKT-VWLOTQADSA-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: 518.68 | Molecular Weight (Monoisotopic): 518.2352 | AlogP: 4.41 | #Rotatable Bonds: 13 |
| Polar Surface Area: 113.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 7.98 | CX LogP: 3.79 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -0.65 |
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):