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ID: ALA5171822
Max Phase: Preclinical
Molecular Formula: C20H27FN2O2
Molecular Weight: 346.45
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)/i21-1
Standard InChI Key: IGZQZELTOHAHNW-GJQNQZCXSA-N
Associated Targets(Human)
HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC9 Tclin Histone deacetylase 9 (708 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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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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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: | 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: 346.45 | Molecular Weight (Monoisotopic): 346.2057 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: 8.19 | CX LogP: 2.94 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.19 |
References
| 1. Gu X, Zhang H, Jiao M, Han B, Zhang Z, Li J, Zhang Q.. (2022) Histone deacetylase 6 inhibitors with blood-brain barrier penetration as a potential strategy for CNS-Disorders therapy., 229 [PMID:34992037] [10.1016/j.ejmech.2021.114090] |
Source
Source(1):