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ID: ALA4455730
Max Phase: Preclinical
Molecular Formula: C17H25NO5
Molecular Weight: 323.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(CCCCCCCC(=O)NO)cccc1OC
Standard InChI: InChI=1S/C17H25NO5/c1-22-14-11-8-10-13(16(14)17(20)23-2)9-6-4-3-5-7-12-15(19)18-21/h8,10-11,21H,3-7,9,12H2,1-2H3,(H,18,19)
Standard InChI Key: LWVOHOLNWJCRTG-UHFFFAOYSA-N
Associated Targets(Human)
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC9 Tclin Histone deacetylase 9 (708 Activities)
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HDAC10 Tclin Histone deacetylase 10 (801 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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Associated Targets(non-human)
Hdac8 Histone deacetylase (39 Activities)
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N9 (26 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 323.39 | Molecular Weight (Monoisotopic): 323.1733 | AlogP: 2.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.30 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: 0.17 |
References
| 1. Soares Romeiro LA, da Costa Nunes JL, de Oliveira Miranda C, Simões Heyn Roth Cardoso G, de Oliveira AS, Gandini A, Kobrlova T, Soukup O, Rossi M, Senger J, Jung M, Gervasoni S, Vistoli G, Petralla S, Massenzio F, Monti B, Bolognesi ML.. (2019) Novel Sustainable-by-Design HDAC Inhibitors for the Treatment of Alzheimer's Disease., 10 (4): [PMID:30996816] [10.1021/acsmedchemlett.9b00071] |
Source
Source(1):