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ID: ALA3919705
Max Phase: Preclinical
Molecular Formula: C31H35N5O3S
Molecular Weight: 557.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
Standard InChI: InChI=1S/C31H35N5O3S/c32-26(18-22-19-34-27-10-5-3-9-25(22)27)31(39)36-28-11-6-4-8-24(28)21-13-15-23(16-14-21)35-29(37)12-2-1-7-17-33-30(38)20-40/h3-6,8-11,13-16,19,26,34,40H,1-2,7,12,17-18,20,32H2,(H,33,38)(H,35,37)(H,36,39)/t26-/m0/s1
Standard InChI Key: LKZGGPJMUICDRC-SANMLTNESA-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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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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HDAC3 Tclin Histone deacetylase 3 (3654 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: 557.72 | Molecular Weight (Monoisotopic): 557.2461 | AlogP: 4.89 | #Rotatable Bonds: 13 |
| Polar Surface Area: 129.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 7.93 | CX LogP: 3.89 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.10 | Np Likeness Score: -0.59 |
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):